Consensus flow list

Identity

Type
Neutral molecule
CAS
39202-17-0
EC
700-618-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Methyl Dodec-9-enoate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DUWQEMMRMJGHSA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3
IUPAC name chemrof:IUPAC_name Methyl Dodec-9-enoate
Molecular formula chemrof:molecular_formula C13H24O2
Molecular mass chemrof:molecular_mass 212.333
Monoisotopic mass chemrof:monoisotopic_mass 212.17763
SMILES string chemrof:smiles_string CCC=CCCCCCCCC(=O)OC

Known URLs

4

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=39202-17-0 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90884816 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/534675 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82863461 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9f61599c-5604-411f-a85a-0c367a7d13a8 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6002eb3f-4f9e-4eea-b25e-1bf70e518afa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
bf9e8dba-860f-4e25-9dc0-fc23b91a6365 Environmental → Air → Indoor EF 3.1 kg 4
5cdb2150-b734-401e-a09e-cbe19cca5028 Environmental → Air → Long-term EF 3.1 kg 0
63ef831c-96b1-415d-a0b0-6c22b7d45fd2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7c4f5b11-aeee-48ee-af42-9af2e2cd47de Environmental → Air → Unknown EF 3.1 kg 4
326cd5d0-9205-4e7f-88e3-3fab73371f1d Environmental → Ground → Agricultural EF 3.1 kg 4
db9df2b7-efc9-40e5-93c9-2697f6dc5efd Environmental → Ground → Non-agricultural EF 3.1 kg 4
63e902b6-c677-4c20-b569-05c0729a4880 Environmental → Ground → Unknown EF 3.1 kg 4
7e39871f-ea14-419e-a145-7aa1ac4902af Environmental → Water → Long-term EF 3.1 kg 0
f3a4fb50-f912-434a-9838-7303a496ccf6 Environmental → Water → Ocean EF 3.1 kg 4
4277ffaa-4de6-4d47-bcf9-7eeba21f041a Environmental → Water → Surface water EF 3.1 kg 4
4d096fce-2752-4717-89f1-f8d47ff672b3 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a993d23fe00d6c79",
  "prefLabel": [
    {
      "@value": "Methyl Dodec-9-enoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "9-Dodecenoic acid, methyl ester",
      "@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=39202-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Elevance Clean 1200XA",
      "@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=39202-17-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 9-dodecenoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C13H24O2"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      ],
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      "rdfs:label": "InChIKey",
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        {
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
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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": [
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      ],
      "provenance": [
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        },
        {
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      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "Methyl Dodec-9-enoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC=CCCCCCCCC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "212.333": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "212.17763": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "326cd5d0-9205-4e7f-88e3-3fab73371f1d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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  },
  "classifications": {
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        "39202-17-0"
      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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