3,5,5-trimethylcyclohex-3-en-1-one

3,3,5-Trimethyl-cyclohex-4-en-1-one
3,5,5-Trimethyl-3-cyclohexen-1-one
3-Cyclohexen-1-one, 3,5,5-trimethyl-
Crocusatin E
β-Isophorone
β-Phorone

Property	Value
Elemental charge chemrof:elemental_charge	0
InChI2D key string chemrof:inchi2d_key_string	LKOKKQDYMZUSCG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
IUPAC name chemrof:IUPAC_name	3,5,5-trimethylcyclohex-3-en-1-one
Molecular formula chemrof:molecular_formula	C9H14O
Molecular mass chemrof:molecular_mass	138.21
Monoisotopic mass chemrof:monoisotopic_mass	138.104465, 138.10447
SMILES string chemrof:smiles_string	CC1=CC(C)(C)CC(=O)C1

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=471-01-2	enrich_references.chebi_xrefs
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:193728	enrich_references.chebi_id_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.006.760	enrich_references.pubchem_identifier_url
ChemSpider	https://www.chemspider.com/Chemical-Structure.9704.html	enrich_references.chebi_xrefs
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID90197034	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R817UQW62V	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0040338	enrich_references.chebi_xrefs
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J122.047K	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48997	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/10108	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27287939	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
fee97fff-e2db-426a-9428-fd2c92b66952	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
92dd058d-d424-4ca4-bb57-1e0f1d4b37bd	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
5f9fa861-1d32-45e3-9a9d-af2db9cbd01c	Environmental → Air → Indoor	EF 3.1	kg	2
a15117ef-0c0f-4dee-8631-57380f5fcff4	Environmental → Air → Long-term	EF 3.1	kg	0
146670dc-d33e-448b-8a35-a88cc4b90f43	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
60cb3716-a937-4ad3-8705-b1d229c51a0f	Environmental → Air → Unknown	EF 3.1	kg	2
30b0f9ff-65f3-4ab4-8f7a-4bc1853c2533	Environmental → Ground → Agricultural	EF 3.1	kg	2
af7a62e3-f7a2-4b58-8b35-a3bb2e2e1f05	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
1b09bd0e-a85d-4595-913f-04783de81fd9	Environmental → Ground → Unknown	EF 3.1	kg	2
827d100e-1eb4-4b90-b3fa-b9e14a4c3879	Environmental → Water → Long-term	EF 3.1	kg	0
6231fe1c-ce6d-40a6-a521-c9b9527f588f	Environmental → Water → Ocean	EF 3.1	kg	2
180d8b6e-3995-488b-a385-441c31d6e0e2	Environmental → Water → Surface water	EF 3.1	kg	2
baad1d8b-3fa3-4bc6-b538-0808bc04fa6f	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (53 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-8fece091faf13795",
  "prefLabel": [
    {
      "@value": "3,5,5-trimethylcyclohex-3-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3,3,5-Trimethyl-cyclohex-4-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,5,5-Trimethyl-3-cyclohexen-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Cyclohexen-1-one, 3,5,5-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Crocusatin E",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Isophorone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Phorone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:471-01-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H14O"
      ],
      "attested_by": {
        "C9H14O": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_193728"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10108"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1=CC(C)(C)CC(=O)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3,5,5-trimethylcyclohex-3-en-1-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ],
      "attested_by": {
        "CC1=CC(C)(C)CC(=O)C1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "3,5,5-trimethylcyclohex-3-en-1-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LKOKKQDYMZUSCG-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LKOKKQDYMZUSCG-UHFFFAOYSA-N": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_193728"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10108"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        138.21
      ],
      "attested_by": {
        "138.21": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_193728"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        138.104465,
        138.10447
      ],
      "attested_by": {
        "138.10447": [
          "enrich_references.chebi_semantic"
        ],
        "138.104465": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_193728"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1=CC(C)(C)CC(=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_193728"
        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3,5,5-trimethylcyclohex-3-en-1-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "3,5,5-trimethylcyclohex-3-en-1-one"
        ]
      },
      "attested_by": {
        "3,5,5-trimethylcyclohex-3-en-1-one": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J122.047K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.006.760",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=471-01-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_193728"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID90197034",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R817UQW62V",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0040338",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_193728"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10108",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[471-01-2]"
      }
    },
    {
      "@id": "https://www.chemspider.com/Chemical-Structure.9704.html",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_193728"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:193728",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_193728"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48997",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27287939",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10108;CAS:471-01-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[471-01-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "146670dc-d33e-448b-8a35-a88cc4b90f43",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "471-01-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=471-01-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "207-434-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=207-434-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

3,5,5-trimethylcyclohex-3-en-1-one

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard