2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde

2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carbaldehyde
2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carboxaldehyde
Bicyclo[3.1.1]heptane-3-carboxaldehyde, 2,6,6-trimethyl-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	VUNCLQCPKWLBRY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name	2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde
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	CC1C(C=O)CC2CC1C2(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=60113-43-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.056.402	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID10866790	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J298.780E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/108415	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82854762	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
1f6c0093-51ec-4c40-b995-4222a0a1136b	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
266f473d-c943-4779-b11f-6c34b9e9aabd	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
82b172de-c403-4d21-a3a1-cc26b1da73d5	Environmental → Air → Indoor	EF 3.1	kg	2
acee5ff9-c012-484e-b497-2c9ae6893658	Environmental → Air → Long-term	EF 3.1	kg	0
08c3ad73-6d2b-449d-bc11-ea1eee1885fe	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
9f055c2c-58f1-4ee7-8cd1-27b55d4d22ac	Environmental → Air → Unknown	EF 3.1	kg	2
45c47a2a-aae1-4494-8959-f0abdfc64c43	Environmental → Ground → Agricultural	EF 3.1	kg	2
2caa6902-76db-4e24-97ae-dbb5c4f40df8	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6cbaf08f-4a29-4053-bf10-8981369f7fcd	Environmental → Ground → Unknown	EF 3.1	kg	2
d326b4cc-bfa9-4c58-8dda-0217b79d4acd	Environmental → Water → Long-term	EF 3.1	kg	0
b0b7e2ce-32ec-4acb-949c-5a979bdbf93e	Environmental → Water → Ocean	EF 3.1	kg	2
4df478f0-ab04-457c-b1cf-07309d740781	Environmental → Water → Surface water	EF 3.1	kg	2
61f4718e-a99a-41e4-875b-f24fac912237	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-64d15bcc61f80eaa",
  "prefLabel": [
    {
      "@value": "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde",
      "@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": "2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carbaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carboxaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bicyclo[3.1.1]heptane-3-carboxaldehyde, 2,6,6-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
        ],
        "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:108415"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VUNCLQCPKWLBRY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VUNCLQCPKWLBRY-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:108415"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1C(C=O)CC2CC1C2(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC1C(C=O)CC2CC1C2(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/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde"
        ]
      },
      "attested_by": {
        "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde": [
          "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": [
            "CC1C(CC2CC1C2(C)C)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(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": [
            "CC1C(CC2CC1C2(C)C)C=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(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": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J298.780E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.056.402",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10866790",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/108415",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[60113-43-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82854762",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08c3ad73-6d2b-449d-bc11-ea1eee1885fe",
    "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": [
        "60113-43-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
        }
      ],
      "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": [
        "262-062-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=262-062-7"
      ],
      "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"
  ]
}

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

2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard