Consensus flow list

Identity

Type
Neutral molecule
CAS
141-27-5
EC
205-476-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Geranial

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WTEVQBCEXWBHNA-JXMROGBWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)=CCC/C(C)=C/C=O
IUPAC name chemrof:IUPAC_name Geranial
Molecular formula chemrof:molecular_formula C10H16O
Molecular mass chemrof:molecular_mass 152.237
Monoisotopic mass chemrof:monoisotopic_mass 152.120115, 152.12012
SMILES string chemrof:smiles_string CC(C)=CCCC(C)=CC=O

Known URLs

34

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=141-27-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16980 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.979 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.023.994 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1725 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20881217 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6170 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1080997 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/citral enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/758ZMW724E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035078 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2912.19.10.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.026E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.073B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01499 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01499 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C15604 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003035 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102010003 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102010003 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=127890 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28003 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=GERANIAL enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/C5NTZQNZ98C8 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/638011 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2810 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=032463 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=540537 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23938144 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24682420 enrich_references.chebi_xrefs
reaxys reaxys:1721873 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1362890 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q410888 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Citral enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e233ab47-6b4e-4953-b861-7af195dcd879 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
80b52bdb-dc1f-4cde-be31-4dede355e992 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a04426fc-53d3-453f-94bf-91f1b35875d5 Environmental → Air → Indoor EF 3.1 kg 2
7a0a9f3b-95a6-4b38-983c-5493d44631d9 Environmental → Air → Long-term EF 3.1 kg 0
f4b9339b-c128-4e94-aede-9fbb7f54a9ac Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0593cf90-7d34-4e4b-a37a-fdf2a0e6047a Environmental → Air → Unknown EF 3.1 kg 2
22608514-449d-482a-a9c5-f1d2aef0ee9e Environmental → Ground → Agricultural EF 3.1 kg 2
98671136-52d7-4589-ad0f-a5c22391f664 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7102c272-5466-4f6a-82f6-213a07379850 Environmental → Ground → Unknown EF 3.1 kg 2
e98622a9-ebcd-47d3-9358-cc931a97e912 Environmental → Water → Long-term EF 3.1 kg 0
cb13a6f5-f10f-4647-a8a3-5a56b3e4f7e7 Environmental → Water → Ocean EF 3.1 kg 2
e1727bf4-4be5-4472-892b-72a275ed49a6 Environmental → Water → Surface water EF 3.1 kg 2
d0669d8e-7ce3-4603-9d4c-8f24707d40f9 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-2003b5ba8b724bcc",
  "prefLabel": [
    {
      "@value": "Geranial",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2E)-3,7-Dimethyl-2,6-octadien-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(2E)-3,7-Dimethyl-2,6-octadienal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(E)-3,7-Dimethyl-2,6-octadienal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(e)-3,7-dimethylocta-2,6-dienal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "(E)-Neral",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Octadienal, 3,7-dimethyl-, (2E)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Octadienal, 3,7-dimethyl-, (E)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Geranaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-3,7-Dimethyl-2,6-octadien-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-3,7-Dimethyl-2,6-octadienal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-Geranial",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Citral",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-27-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Geranial",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Neral",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-27-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H16O"
      ],
      "attested_by": {
        "C10H16O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)=CCC/C(C)=C/C=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)=CCCC(C)=CC=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Geranial"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        152.237
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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        152.12012
      ],
      "attested_by": {
        "152.12012": [
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        ],
        "152.120115": [
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      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
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        },
        {
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
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      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
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        ],
        "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": [
        "Geranial"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Geranial"
        ]
      },
      "attested_by": {
        "Geranial": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
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