Brightway Flows 1.0
GitHub

2-Methylbutanal

fo-2e61d507418b508e

Identity

Type
Neutral molecule
CAS
96-17-3
EC
202-485-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-Methylbutanal

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BYGQBDHUGHBGMD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-Methylbutanal
Molecular formula chemrof:molecular_formula C5H10O
Molecular mass chemrof:molecular_mass 86.134
Monoisotopic mass chemrof:monoisotopic_mass 86.07316, 86.073165
SMILES string chemrof:smiles_string CCC(C)C=O

Known URLs

23

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=96-17-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16182 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.260 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021818 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77077 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270060 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methylbutyraldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/47H597M1YY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031526 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.111C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02223 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02223 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=87141 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7284 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3371 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15667998 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23461409 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24281757 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24295708 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25148982 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25315151 enrich_references.chebi_xrefs
reaxys reaxys:1633540 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q15633241 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
39ea9df0-d57c-4ce1-a8bd-4f4ccec5ac42 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
17604e40-297d-4ac8-b350-5ab54bbea936 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1c18bda8-f0a8-4961-9462-ebdd2edadf8a Environmental → Air → Indoor EF 3.1 kg 2
e3b88dd6-640e-4913-9f98-bbb664bc173c Environmental → Air → Long-term EF 3.1 kg 0
44271414-659a-49a1-9568-4e14dd5cad4a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c14ff612-526f-4a76-8cd5-aaa11e74a008 Environmental → Air → Unknown EF 3.1 kg 2
ed915759-5a40-4eb7-bdd7-baf078a58374 Environmental → Ground → Agricultural EF 3.1 kg 2
e4b1de4c-0ff6-4709-a015-95a22019b2db Environmental → Ground → Non-agricultural EF 3.1 kg 2
5c657f8d-6aed-4e25-8634-0c9b28f93eb6 Environmental → Ground → Unknown EF 3.1 kg 2
1a378fa6-f8c7-48c3-bdf4-1a2511ed32c0 Environmental → Water → Long-term EF 3.1 kg 0
77dd3efb-1bd9-47e1-98c1-4fa6308b1af8 Environmental → Water → Ocean EF 3.1 kg 2
3e30525c-b9dd-41dd-802a-7526d881d1a2 Environmental → Water → Surface water EF 3.1 kg 2
127668d9-ec4e-4cbb-887f-b5750afdc38a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2e61d507418b508e",
  "prefLabel": [
    {
      "@value": "2-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(RS)-2-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-2-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-2-Methylbutyraldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylpropanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Formylbutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-methylbutyraldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2-Methylbutyric aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanal, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyraldehyde, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyraldehyde, α-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Methyl-n-butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Methylbutyraldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Methylbutyric aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:96-17-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H10O"
      ],
      "attested_by": {
        "C5H10O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_16182"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:7284"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(C)C=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-Methylbutanal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ],
      "attested_by": {
        "CCC(C)C=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-Methylbutanal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BYGQBDHUGHBGMD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BYGQBDHUGHBGMD-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_16182"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:7284"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        86.134
      ],
      "attested_by": {
        "86.134": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_16182"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        86.07316,
        86.073165
      ],
      "attested_by": {
        "86.07316": [
          "enrich_references.chebi_semantic"
        ],
        "86.073165": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_16182"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)C=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Methylbutanal"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2-Methylbutanal"
        ]
      },
      "attested_by": {
        "2-Methylbutanal": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.111C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.002.260",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-17-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2021818",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77077",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/47H597M1YY",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0031526",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7284",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[96-17-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3371",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/15667998",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/23461409",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/24281757",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/24295708",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/25148982",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubmed.ncbi.nlm.nih.gov/25315151",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16182",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270060",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://www.femaflavor.org/flavor-library/2-methylbutyraldehyde",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://www.genome.jp/entry/C02223",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.kegg.jp/entry/C02223",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=87141",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q15633241",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7284;CAS:96-17-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[96-17-3]"
      }
    },
    {
      "@id": "reaxys:1633540",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "127668d9-ec4e-4cbb-887f-b5750afdc38a",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "96-17-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=96-17-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "202-485-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-485-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A methylbutanal in which the methyl substituent is at position 2.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_16182"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close