Methyl 9-decenoate/n

9-Decenoic acid, methyl ester
Methyl 9-decenoate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SBIGSHCJXYGFMX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3
IUPAC name chemrof:IUPAC_name	9-Decenoic acid, methyl ester
Molecular formula chemrof:molecular_formula	C11H20O2
Molecular mass chemrof:molecular_mass	184.279
Monoisotopic mass chemrof:monoisotopic_mass	184.14633
SMILES string chemrof:smiles_string	C=CCCCCCCCC(=O)OC

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=25601-41-6	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.189.140	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID30365139	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1364550	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4K2M7ZTD5T	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J498.751I	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/1778877	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q21045261	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
6c579faf-1f67-4968-9fdf-22c8f7c107ec	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
57356338-ed28-4e6c-ac35-067a34ef0087	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
e6b2d968-d68a-44c9-ac3d-629c9a0d3d37	Environmental → Air → Indoor	EF 3.1	kg	4
04dbfdc1-a4e4-4d4a-8a1a-806bd621a246	Environmental → Air → Long-term	EF 3.1	kg	0
e32439ef-3a8e-49ae-a1a4-064f03e71bef	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
ed88a39b-cea1-4368-b243-ed188f9c05cc	Environmental → Air → Unknown	EF 3.1	kg	4
6c8404c4-a53e-4474-ae3e-9393f27293f8	Environmental → Ground → Agricultural	EF 3.1	kg	4
fc9c9592-12f4-4d7f-a61c-0195220598e2	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
2d67023b-4e56-4779-95f2-09857a318a08	Environmental → Ground → Unknown	EF 3.1	kg	4
4e6a6571-dbc0-4e7d-8c5b-2fd7024a6614	Environmental → Water → Long-term	EF 3.1	kg	0
8b0269fa-5e25-4ffe-941e-6629a1b90a33	Environmental → Water → Ocean	EF 3.1	kg	4
3f18c18d-e30f-48d0-a950-847b5fb3a79b	Environmental → Water → Surface water	EF 3.1	kg	4
691c427a-3b89-4d4e-b219-5bf6f16679ae	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-88d15055a2ee7428",
  "prefLabel": [
    {
      "@value": "Methyl 9-decenoate/n",
      "@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": "9-Decenoic acid, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25601-41-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25601-41-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 9-decenoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25601-41-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25601-41-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H20O2"
      ],
      "attested_by": {
        "C11H20O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:1778877"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SBIGSHCJXYGFMX-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SBIGSHCJXYGFMX-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:1778877"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CCCCCCCCC(=O)OC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "9-Decenoic acid, methyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "C=CCCCCCCCC(=O)OC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "9-Decenoic acid, methyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "9-Decenoic acid, methyl ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "9-Decenoic acid, methyl ester"
        ]
      },
      "attested_by": {
        "9-Decenoic acid, methyl ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        184.279
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CCCCCCCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "184.279": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        184.14633
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)CCCCCCCC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCCCCC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "184.14633": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J498.751I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.189.140",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=25601-41-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30365139",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4K2M7ZTD5T",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/1778877",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[25601-41-6]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1364550",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q21045261",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:1778877;CAS:25601-41-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[25601-41-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04dbfdc1-a4e4-4d4a-8a1a-806bd621a246",
    "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": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "25601-41-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=25601-41-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=25601-41-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "662-772-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=662-772-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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

Methyl 9-decenoate/n

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard