Consensus flow list

Identity

Type
Neutral molecule
CAS
123-51-3
EC
204-633-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 3-methylbutan-1-ol

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PHTQWCKDNZKARW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-methylbutan-1-ol
Molecular formula chemrof:molecular_formula C5H12O
Molecular mass chemrof:molecular_mass 88.15
Monoisotopic mass chemrof:monoisotopic_mass 88.088815, 88.08882
SMILES string chemrof:smiles_string CC(C)CCO

Known URLs

35

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=123-51-3 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/EL52C768.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15837 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.213 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.026.526 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.145.856 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0798 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3025469 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02296 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02296 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1029 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7905 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL372396 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/isoamyl-alcohol enrich_references.pubchem_identifier_url
gmelin gmelin:49460 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DEM9NIT1J4 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006007 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.011G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07328 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07328 enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000108 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3198 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL372396 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31260 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1105 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23043843 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23698045 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24487533 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24767042 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24804072 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24862930 enrich_references.chebi_xrefs
reaxys reaxys:1718835 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q223101 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isoamyl_alcohol enrich_references.pubchem_identifier_url
ymdb ymdb:YMDB00570 enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
1d54fefe-5b56-4a46-9053-cb5463be37a6 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
ea525a04-4052-44d6-863d-a7bceda36927 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
85d113dc-4dda-4ea7-abd1-42fbcb93d8a6 Environmental → Air → Indoor EF 3.1 kg 4
f795bc01-bd53-4eea-a810-dec6cae696be Environmental → Air → Long-term EF 3.1 kg 1
581df13b-7f3d-4b2d-8480-5a316c29edea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
64f67ace-df7e-4e13-9923-7115b8e29130 Environmental → Air → Unknown EF 3.1 kg 5
9a78bd4d-08ea-4b58-a4e3-bfe5e0f5c85e Environmental → Ground → Agricultural EF 3.1 kg 4
c94a2272-bef7-46d7-b930-a9c91b3c7692 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f260094d-f421-4353-9462-5c171288b323 Environmental → Ground → Unknown EF 3.1 kg 4
ff3c1bfe-49d9-4b4a-8cb5-c05a7e36cd22 Environmental → Water → Long-term EF 3.1 kg 0
c33b35bf-d5e9-4504-a66b-9bfb048c7005 Environmental → Water → Ocean EF 3.1 kg 4
86a921547ae5822a1a24c4e755461ccef874e5b2 Environmental → Water → River bafu algorithm addition kg 0
a0325e14-30ca-43b6-a479-d67679b2b9a9 Environmental → Water → Surface water EF 3.1 kg 4
fbd680c8609c02dbfb76c1f88b621061d625eb40 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
bb7791c1-47ef-4d46-a836-975d007cffeb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a0b70cd55a7dfe3a",
  "prefLabel": [
    {
      "@value": "3-methylbutan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Butanol, 3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-51-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-51-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-HYDROXY-3-METHYLBUTANE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methyl-4-butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-methyl-1-butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methylbutane-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-51-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-51-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methylbutanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methylbutyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-51-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-51-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alcool isoamylique",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "i-amyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Iso-amylalkohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "iso-Pentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-51-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-51-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "isoamylol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isobutyl carbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-51-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-51-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "isobutylcarbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "isopentan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "isopentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isopentyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isopentylalkohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "primary isoamyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_15837"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H12O"
      ],
      "attested_by": {
        "C5H12O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:31260"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "CC(C)CCO": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PHTQWCKDNZKARW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "PHTQWCKDNZKARW-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        88.15
      ],
      "attested_by": {
        "88.15": [
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          "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",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        88.088815,
        88.08882
      ],
      "attested_by": {
        "88.08882": [
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        ],
        "88.088815": [
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          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
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