2,5,6-trimethylcyclohex-2-en-1-one

← Back to consensus flows

2,5,6-trimethylcyclohex-2-en-1-one

UUID feeca756-03c1-4141-8f58-b984fa37b8ab

Flow Object ID fo-645e6cbdfea75d70

Source EF 3.1

Context Environmental → Water → Ocean

CAS Numbers 20030-30-2

EC Numbers 243-473-0

prefLabel

Language	Value	Provenance
`en`	`2,5,6-trimethylcyclohex-2-en-1-one`

altLabel ⓘ

Language	Value	Provenance
`en`	`2,3,6-Trimethyl-5-cyclohexen-1-one`
`en`	`2,5,6-Trimethyl-2-cyclohexen-1-one`
`en`	`2,5,6-Trimethyl-2-cyclohexenone`
`en`	`2-Cyclohexen-1-one, 2,5,6-trimethyl-`

References

Shared Properties

Predicate	Value
InChIKey	`QAQCUBLNHBKTRM-UHFFFAOYSA-N, XXSFRYVGIQYVIQ-RDTLVLTASA-N`
InChI	`InChI=1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18+,19+,20-,21+,22+/m1/s1, InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3`
IUPAC name	`1-[(3S,8S,9S,10R,13S,14S,16R,17S)-10,13,16-trimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, 2,5,6-trimethyl-1-cyclohex-2-enone, 2,5,6-trimethylcyclohex-2-en-1-one`
Molecular formula	`C22H34O2, C9H14O`
SMILES	`CC1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O, CC1CC=C(C(=O)C1C)C, C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`feeca756-03c1-4141-8f58-b984fa37b8ab`	2,5,6-trimethylcyclohex-2-en-1-one

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	2,5,6-trimethylcyclohex-2-en-1-one	Emissions/Emissions to water/Emissions to sea water	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=2,5,6-trimethylcyclohex-2-en-1-one\|\|dimension=Environmental > media=Water > water_body=Unknown; cas=20030-30-2; added Common Chemistry CAS names as altLabel: 2,3,6-Trimethyl-5-cyclohexen-1-one, 2,5,6-Trimethyl-2-cyclohexen-1-one, 2,5,6-Trimethyl-2-cyclohexenone, 2-Cyclohexen-1-one, 2,5,6-trimethyl-; object_uuid=fo-645e6cbdfea75d70
`cas_match_labels`	1	`—`	consensus_match	group_key=2,5,6-trimethylcyclohex-2-en-1-one\|\|dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'20030-30-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-645e6cbdfea75d70: {'20030-30-2': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Ocean

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '2,3,6-Trimethyl-5-cyclohexen-1-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:20030-30-2', 'https://commonchemistry.cas.org/detail?cas_rn=20030-30-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,5,6-Trimethyl-2-cyclohexen-1-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:20030-30-2', 'https://commonchemistry.cas.org/detail?cas_rn=20030-30-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,5,6-Trimethyl-2-cyclohexenone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:20030-30-2', 'https://commonchemistry.cas.org/detail?cas_rn=20030-30-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2-Cyclohexen-1-one, 2,5,6-trimethyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:20030-30-2', 'https://commonchemistry.cas.org/detail?cas_rn=20030-30-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=2,5,6-trimethylcyclohex-2-en-1-one\|\|dimension=Environmental > media=Water > water_body=Unknown; cas=20030-30-2; added Common Chemistry CAS names as altLabel: 2,3,6-Trimethyl-5-cyclohexen-1-one, 2,5,6-Trimethyl-2-cyclohexen-1-one, 2,5,6-Trimethyl-2-cyclohexenone, 2-Cyclohexen-1-one, 2,5,6-trimethyl-; object_uuid=fo-645e6cbdfea75d70
`cas_match_labels`	`None`	`{'20030-30-2': 'exactMatch'}`	group_key=2,5,6-trimethylcyclohex-2-en-1-one\|\|dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'20030-30-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-645e6cbdfea75d70: {'20030-30-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "feeca756-03c1-4141-8f58-b984fa37b8ab",
  "name": null,
  "cas_numbers": [
    "20030-30-2"
  ],
  "ec_numbers": [
    "243-473-0"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Ocean"
  },
  "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": 0.0080568
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 3.6364e-9
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 3.6364e-9
    },
    {
      "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": 0.0080568
    }
  ],
  "source": "EF 3.1",
  "identifier": "feeca756-03c1-4141-8f58-b984fa37b8ab",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "feeca756-03c1-4141-8f58-b984fa37b8ab",
      "source_flow_name": "2,5,6-trimethylcyclohex-2-en-1-one",
      "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 water",
          "Emissions to sea water"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "2,5,6-trimethylcyclohex-2-en-1-one",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "bootstrap_labels",
    "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-wate-ocea",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C22H34O2",
        "C9H14O"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264",
          "CID:253135"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QAQCUBLNHBKTRM-UHFFFAOYSA-N",
        "XXSFRYVGIQYVIQ-RDTLVLTASA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264",
          "CID:253135"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O",
        "CC1CC=C(C(=O)C1C)C",
        "C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264",
          "CID:253135"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16+,17-,18+,19+,20-,21+,22+/m1/s1",
        "InChI=1S/C9H14O/c1-6-4-5-7(2)9(10)8(6)3/h5-6,8H,4H2,1-3H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264",
          "CID:253135"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-[(3S,8S,9S,10R,13S,14S,16R,17S)-10,13,16-trimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",
        "1-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",
        "2,5,6-trimethyl-1-cyclohex-2-enone",
        "2,5,6-trimethylcyclohex-2-en-1-one"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264",
          "CID:253135"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J103.622J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J280.425E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.039.506",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.115.576",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=16394-71-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=20030-30-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID201251078",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80885110",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=75642",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/253135",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:253135;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[20030-30-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/89264",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[20030-30-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82863732",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89264;CAS:20030-30-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20030-30-2]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,3,6-Trimethyl-5-cyclohexen-1-one",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20030-30-2",
          "https://commonchemistry.cas.org/detail?cas_rn=20030-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,5,6-Trimethyl-2-cyclohexen-1-one",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20030-30-2",
          "https://commonchemistry.cas.org/detail?cas_rn=20030-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,5,6-Trimethyl-2-cyclohexenone",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20030-30-2",
          "https://commonchemistry.cas.org/detail?cas_rn=20030-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Cyclohexen-1-one, 2,5,6-trimethyl-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20030-30-2",
          "https://commonchemistry.cas.org/detail?cas_rn=20030-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "20030-30-2": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/feeca756-03c1-4141-8f58-b984fa37b8ab",
        "skos:prefLabel": "2,5,6-trimethylcyclohex-2-en-1-one",
        "context": "Emissions/Emissions to water/Emissions to sea water",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/feeca756-03c1-4141-8f58-b984fa37b8ab"
      },
      "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-645e6cbdfea75d70"
}