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Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate

fo-78031c7a0bc32abf

Identity

Type
Neutral molecule
CAS
57374-49-9
EC
431-400-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IVEVYZAZHQVESM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H24O4/c1-4-5-6-7-13-12(10-15(17)18-3)8-9-14(13)19-11(2)16/h12H,4-10H2,1-3H3
IUPAC name chemrof:IUPAC_name Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate
Molecular formula chemrof:molecular_formula C15H24O4
Molecular mass chemrof:molecular_mass 268.353
Monoisotopic mass chemrof:monoisotopic_mass 268.167459
SMILES string chemrof:smiles_string CCCCCC1=C(OC(C)=O)CCC1CC(=O)OC

Known URLs

3

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=57374-49-9 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11737253 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126611181 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
38fb7215-0e6e-4295-ad2b-82507c1dec16 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
15f82ce8-0f3c-4f20-950c-f3f78dece7fc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d484b246-5317-4735-9813-86189ff00e78 Environmental → Air → Indoor EF 3.1 kg 4
e0fa1b1e-27ee-4d37-911b-fd10200c82b6 Environmental → Air → Long-term EF 3.1 kg 0
36be10e3-0bb1-4797-80bf-7df8e934df4a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4435b0aa-7625-4783-b705-0d4e41257202 Environmental → Air → Unknown EF 3.1 kg 4
736bd1a8-3f48-4ab9-973f-b164e89f4458 Environmental → Ground → Agricultural EF 3.1 kg 4
991ab4e9-6163-4b0a-a7af-1fedfa34b2d1 Environmental → Ground → Non-agricultural EF 3.1 kg 4
c720a2d7-c4a9-4977-b0b2-2c9ef4da60ec Environmental → Ground → Unknown EF 3.1 kg 4
31333f73-6ad4-47bf-8705-184acbafdc4e Environmental → Water → Long-term EF 3.1 kg 0
2ae8016c-4487-4aea-9f10-2bf73e55f793 Environmental → Water → Ocean EF 3.1 kg 4
e234d54c-a11b-4b97-9b38-fcf395e96757 Environmental → Water → Surface water EF 3.1 kg 4
463f3c5f-0a77-4cf7-a7a4-b13b33dbc245 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-78031c7a0bc32abf",
  "prefLabel": [
    {
      "@value": "Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate",
      "@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": "2-Cyclopentene-1-acetic acid, 3-(acetyloxy)-2-pentyl-, 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=57374-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 3-(acetyloxy)-2-pentyl-2-cyclopentene-1-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C15H24O4"
      ],
      "attested_by": {
        "C15H24O4": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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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": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IVEVYZAZHQVESM-UHFFFAOYSA-N"
      ],
      "attested_by": {
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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/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCC1=C(OC(C)=O)CCC1CC(=O)OC"
          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H24O4/c1-4-5-6-7-13-12(10-15(17)18-3)8-9-14(13)19-11(2)16/h12H,4-10H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate"
        ]
      },
      "attested_by": {
        "Methyl [3-(acetyloxy)-2-pentylcyclopent-2-en-1-yl]acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC1=C(CCC1CC(=O)OC)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC1=C(OC(C)=O)CCC1CC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "268.353": [
          "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": [
        268.167459
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC1=C(CCC1CC(=O)OC)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC1=C(OC(C)=O)CCC1CC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "268.167459": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=57374-49-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[57374-49-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11737253",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[57374-49-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126611181",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[57374-49-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "15f82ce8-0f3c-4f20-950c-f3f78dece7fc",
    "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": [
        "57374-49-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=57374-49-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=57374-49-9"
        }
      ],
      "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": [
        "431-400-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=431-400-7"
      ],
      "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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