Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate

← Back to consensus flows

Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate

UUID dfdcf1ad-be34-469b-a852-fb9ee87b685e

Flow Object ID fo-57d2778c7ea1b099

Source EF 3.1

Context Environmental → Air → Unknown

CAS Numbers 1271488-66-4

EC Numbers 700-527-2

prefLabel

Language	Value	Provenance
`en`	`Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate`

altLabel ⓘ

Language	Value	Provenance
`en`	`<em>rel</em>-Methyl (1<em>R</em>,2<em>S</em>)-3-oxo-2-pentylcyclopentanecarboxylate`
`en`	`Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester, (1<em>R</em>,2<em>S</em>)-<em>rel</em>-`

References

Shared Properties

Predicate	Value
InChIKey	`UQWSOBVONQGHLN-ZJUUUORDSA-N`
InChI	`InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1`
IUPAC name	`cis-(1S,2R)-2-amyl-3-keto-cyclopentanecarboxylic acid methyl ester, cis-(1S,2R)-3-oxo-2-pentyl-1-cyclopentanecarboxylic acid methyl ester, cis-methyl (1S,2R)-3-oxidanylidene-2-pentyl-cyclopentane-1-carboxylate, cis-methyl (1S,2R)-3-oxo-2-pentyl-cyclopentanecarboxylate, cis-methyl (1S,2R)-3-oxo-2-pentylcyclopentane-1-carboxylate`
Molecular formula	`C12H20O3`
SMILES	`CCCCCC1C(CCC1=O)C(=O)OC, CCCCC[C@@H]1[C@H](CCC1=O)C(=O)OC`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`dfdcf1ad-be34-469b-a852-fb9ee87b685e`	methyl trans-3-oxo-2-pentylcyclopentanecarboxylate

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	methyl trans-3-oxo-2-pentylcyclopentanecarboxylate	Emissions/Emissions to air/Emissions to air, unspecified	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=methyltrans-3-oxo-2-pentylcyclopentanecarboxylate\|\|dimension=Environmental > media=Water > water_body=Surface water; cas=1271488-66-4; added Common Chemistry CAS names as altLabel: <em>rel</em>-Methyl (1<em>R</em>,2<em>S</em>)-3-oxo-2-pentylcyclopentanecarboxylate, Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester, (1<em>R</em>,2<em>S</em>)-<em>rel</em>-; object_uuid=fo-57d2778c7ea1b099
`cas_match_labels`	1	`—`	consensus_match	group_key=methyltrans-3-oxo-2-pentylcyclopentanecarboxylate\|\|dimension=Environmental > media=Water > water_body=Surface water; group_sources=[]; cas_sources={'1271488-66-4': []}; assigned CAS labels from group consensus; object_uuid=fo-57d2778c7ea1b099: {'1271488-66-4': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '<em>rel</em>-Methyl (1<em>R</em>,2<em>S</em>)-3-oxo-2-pentylcyclopentanecarboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1271488-66-4', 'https://commonchemistry.cas.org/detail?cas_rn=1271488-66-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester, (1<em>R</em>,2<em>S</em>)-<em>rel</em>-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1271488-66-4', 'https://commonchemistry.cas.org/detail?cas_rn=1271488-66-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=methyltrans-3-oxo-2-pentylcyclopentanecarboxylate\|\|dimension=Environmental > media=Water > water_body=Surface water; cas=1271488-66-4; added Common Chemistry CAS names as altLabel: <em>rel</em>-Methyl (1<em>R</em>,2<em>S</em>)-3-oxo-2-pentylcyclopentanecarboxylate, Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester, (1<em>R</em>,2<em>S</em>)-<em>rel</em>-; object_uuid=fo-57d2778c7ea1b099
`cas_match_labels`	`None`	`{'1271488-66-4': 'exactMatch'}`	group_key=methyltrans-3-oxo-2-pentylcyclopentanecarboxylate\|\|dimension=Environmental > media=Water > water_body=Surface water; group_sources=[]; cas_sources={'1271488-66-4': []}; assigned CAS labels from group consensus; object_uuid=fo-57d2778c7ea1b099: {'1271488-66-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "dfdcf1ad-be34-469b-a852-fb9ee87b685e",
  "name": null,
  "cas_numbers": [
    "1271488-66-4"
  ],
  "ec_numbers": [
    "700-527-2"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 153.02
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 153.02
    }
  ],
  "source": "EF 3.1",
  "identifier": "dfdcf1ad-be34-469b-a852-fb9ee87b685e",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "dfdcf1ad-be34-469b-a852-fb9ee87b685e",
      "source_flow_name": "methyl trans-3-oxo-2-pentylcyclopentanecarboxylate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to air, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H20O3"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UQWSOBVONQGHLN-ZJUUUORDSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCC1C(CCC1=O)C(=O)OC",
        "CCCCC[C@@H]1[C@H](CCC1=O)C(=O)OC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "cis-(1S,2R)-2-amyl-3-keto-cyclopentanecarboxylic acid methyl ester",
        "cis-(1S,2R)-3-oxo-2-pentyl-1-cyclopentanecarboxylic acid methyl ester",
        "cis-methyl (1S,2R)-3-oxidanylidene-2-pentyl-cyclopentane-1-carboxylate",
        "cis-methyl (1S,2R)-3-oxo-2-pentyl-cyclopentanecarboxylate",
        "cis-methyl (1S,2R)-3-oxo-2-pentylcyclopentane-1-carboxylate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1271488-66-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425;CAS:1271488-66-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1271488-66-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70893683",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425;CAS:1271488-66-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1271488-66-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/165339425",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:165339425;CAS:1271488-66-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1271488-66-4]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "<em>rel</em>-Methyl (1<em>R</em>,2<em>S</em>)-3-oxo-2-pentylcyclopentanecarboxylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1271488-66-4",
          "https://commonchemistry.cas.org/detail?cas_rn=1271488-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester, (1<em>R</em>,2<em>S</em>)-<em>rel</em>-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1271488-66-4",
          "https://commonchemistry.cas.org/detail?cas_rn=1271488-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "1271488-66-4": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/dfdcf1ad-be34-469b-a852-fb9ee87b685e",
        "skos:prefLabel": "methyl trans-3-oxo-2-pentylcyclopentanecarboxylate",
        "context": "Emissions/Emissions to air/Emissions to air, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/dfdcf1ad-be34-469b-a852-fb9ee87b685e"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-57d2778c7ea1b099"
}