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Methyl Cyclopentylideneacetate

fo-865a84a0c5cfa845

Identity

Type
Neutral molecule
CAS
40203-73-4
EC
254-837-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Methyl Cyclopentylideneacetate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZDBCSZOFHPULAS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name Methyl Cyclopentylideneacetate
Molecular formula chemrof:molecular_formula C8H12O2
Molecular mass chemrof:molecular_mass 140.182
Monoisotopic mass chemrof:monoisotopic_mass 140.08373
SMILES string chemrof:smiles_string COC(=O)C=C1CCCC1

Known URLs

7

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=40203-73-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.835 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2052077 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NBV7T69H2R enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J23.238F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/162409 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81984922 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
166d7619-0ad8-415f-a4b0-d8b2b93f6074 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5ea29dc8-8a5b-453f-9fb6-57647321eb66 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
080b0e02-efa8-4c0d-a109-96f096b54ced Environmental → Air → Indoor EF 3.1 kg 2
b21cc1ba-bad9-4a11-9722-2283dedb66a3 Environmental → Air → Long-term EF 3.1 kg 0
a6247941-749e-4aa4-9469-d2e1de3c663e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5f0fdfdf-3638-45d2-a3f0-d142169bce78 Environmental → Air → Unknown EF 3.1 kg 2
dfc56017-4862-4ac0-bf49-234372829d37 Environmental → Ground → Agricultural EF 3.1 kg 2
97946c75-8b06-4647-bbe6-18d9eacba721 Environmental → Ground → Non-agricultural EF 3.1 kg 2
55efc2a4-c0cc-46a3-a638-36e32367a422 Environmental → Ground → Unknown EF 3.1 kg 2
1b4c1aeb-79af-428c-b84d-4af6119dde8a Environmental → Water → Long-term EF 3.1 kg 0
f1e0ced8-6f4d-45f1-98b0-17d516564f05 Environmental → Water → Ocean EF 3.1 kg 2
6688e03b-8304-4418-8720-e43b8c9c4f15 Environmental → Water → Surface water EF 3.1 kg 2
7ee7dc31-55bf-43bb-b42a-a92b416f2af6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-865a84a0c5cfa845",
  "prefLabel": [
    {
      "@value": "Methyl Cyclopentylideneacetate",
      "@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": "Acetic acid, 2-cyclopentylidene-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40203-73-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40203-73-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, cyclopentylidene-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40203-73-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40203-73-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-cyclopentylideneacetate",
      "@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=40203-73-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H12O2"
      ],
      "attested_by": {
        "C8H12O2": [
          "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": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ZDBCSZOFHPULAS-UHFFFAOYSA-N"
      ],
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)C=C1CCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl Cyclopentylideneacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)C=C1CCCC1": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3"
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl Cyclopentylideneacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl Cyclopentylideneacetate"
        ]
      },
      "attested_by": {
        "Methyl Cyclopentylideneacetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        140.182
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "140.182": [
          "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": [
        140.08373
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C=C1CCCC1"
          ]
        }
      ],
      "attested_by": {
        "140.08373": [
          "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=J23.238F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162409;CAS:40203-73-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40203-73-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.049.835",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40203-73-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=40203-73-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "40203-73-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2052077",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40203-73-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NBV7T69H2R",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40203-73-4]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162409;CAS:40203-73-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[40203-73-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81984922",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[40203-73-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "080b0e02-efa8-4c0d-a109-96f096b54ced",
    "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": [
        "40203-73-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=40203-73-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=40203-73-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "254-837-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=254-837-3"
      ],
      "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"
  ]
}

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