6,8-dimethylnona-3,5-dien-2-one

3,5-Nonadien-2-one, 6,8-dimethyl-
6,8-Dimethyl-3,5-nonadien-2-one

Property	Value
InChI2D key string chemrof:inchi2d_key_string	UEHONTCNOHEQEF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H18O/c1-9(2)8-10(3)6-5-7-11(4)12/h5-7,9H,8H2,1-4H3
IUPAC name chemrof:IUPAC_name	6,8-dimethylnona-3,5-dien-2-one
Molecular formula chemrof:molecular_formula	C11H18O
Molecular mass chemrof:molecular_mass	166.264
Monoisotopic mass chemrof:monoisotopic_mass	166.135765
SMILES string chemrof:smiles_string	CC(=O)C=CC=C(C)CC(C)C

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=70214-76-5	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/3017997	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q126676105	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
e05e79f8-9ccb-49de-80ff-01dcf61d0738	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
39bac9d4-7c80-452d-bd9f-b63071d85d39	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
44e62629-a65d-4bad-8e8f-570e804752bb	Environmental → Air → Indoor	EF 3.1	kg	2
195b7ba7-3c46-4e45-bfda-7b435459ccf2	Environmental → Air → Long-term	EF 3.1	kg	0
907e5c6d-ce11-442d-a4fb-6e39b7eb2d67	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
6aeb9200-0545-483b-a956-5983d68104f6	Environmental → Air → Unknown	EF 3.1	kg	2
4b1f94dd-cd38-419a-8fc4-fd52e7d2edc8	Environmental → Ground → Agricultural	EF 3.1	kg	2
92fe20fb-5f04-4683-a555-c6b62f731ce8	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
af152ed3-073e-4f14-a8ce-1817b52de3cb	Environmental → Ground → Unknown	EF 3.1	kg	2
6830e925-ddb3-4c4d-9c37-99534fc0a8cf	Environmental → Water → Long-term	EF 3.1	kg	0
b1532276-4e2d-4b14-a687-0f3044ac0f41	Environmental → Water → Ocean	EF 3.1	kg	2
afa2f85b-cf93-41f0-8754-6e87e1d2e148	Environmental → Water → Surface water	EF 3.1	kg	2
fdc78748-699f-40d9-aeb9-9aa26813e8ec	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-6c858ebf7ca95b77",
  "prefLabel": [
    {
      "@value": "6,8-dimethylnona-3,5-dien-2-one",
      "@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": "3,5-Nonadien-2-one, 6,8-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:70214-76-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=70214-76-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,8-Dimethyl-3,5-nonadien-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:70214-76-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=70214-76-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H18O"
      ],
      "attested_by": {
        "C11H18O": [
          "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": [
            "CID:3017997"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UEHONTCNOHEQEF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UEHONTCNOHEQEF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:3017997"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)C=CC=C(C)CC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6,8-dimethylnona-3,5-dien-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)C=CC=C(C)CC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H18O/c1-9(2)8-10(3)6-5-7-11(4)12/h5-7,9H,8H2,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6,8-dimethylnona-3,5-dien-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H18O/c1-9(2)8-10(3)6-5-7-11(4)12/h5-7,9H,8H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "6,8-dimethylnona-3,5-dien-2-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "6,8-dimethylnona-3,5-dien-2-one"
        ]
      },
      "attested_by": {
        "6,8-dimethylnona-3,5-dien-2-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        166.264
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(=CC=CC(=O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "166.264": [
          "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": [
        166.135765
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(=CC=CC(=O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)C=CC=C(C)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "166.135765": [
          "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=70214-76-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3017997;CAS:70214-76-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70214-76-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3017997",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3017997;CAS:70214-76-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[70214-76-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126676105",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3017997;CAS:70214-76-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[70214-76-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "195b7ba7-3c46-4e45-bfda-7b435459ccf2",
    "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": [
        "70214-76-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=70214-76-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=70214-76-5"
        }
      ],
      "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": [
        "274-446-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=274-446-1"
      ],
      "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"
  ]
}

6,8-dimethylnona-3,5-dien-2-one

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard