← Back to consensus flows

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

UUID d326b4cc-bfa9-4c58-8dda-0217b79d4acd
Deprecated yes
Replaced By 61f4718e-a99a-41e4-875b-f24fac912237
Flow Object IDfo-64d15bcc61f80eaa
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 60113-43-1
EC Numbers 262-062-7
prefLabel
Language Value Provenance
en 2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde
altLabel ⓘ
Language Value Provenance
en 2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carbaldehyde
en 2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carboxaldehyde
en Bicyclo[3.1.1]heptane-3-carboxaldehyde, 2,6,6-trimethyl-
References
Shared Properties
Predicate Value
InChIKey HIHFRAZOZMTUMG-UHFFFAOYSA-N, VUNCLQCPKWLBRY-UHFFFAOYSA-N
InChI InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3, InChI=1S/C6H9NO3S/c1-11-3-2-4-5(8)10-6(9)7-4/h4H,2-3H2,1H3,(H,7,9)
IUPAC name 2,6,6-trimethyl-3-bicyclo[3.1.1]heptanecarboxaldehyde, 2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbaldehyde, 2,6,6-trimethylnorpinane-3-carbaldehyde, 4-(2-methylsulfanylethyl)-1,3-oxazolidine-2,5-dione, 4-(2-methylsulfanylethyl)oxazolidine-2,5-dione, 4-[2-(methylthio)ethyl]oxazolidine-2,5-dione, 4-[2-(methylthio)ethyl]oxazolidine-2,5-quinone
Molecular formula C11H18O, C6H9NO3S
Molecular mass 166.264
Monoisotopic mass 166.135765
SMILES CC1C(C=O)CC2CC1C2(C)C, CC1C(CC2CC1C2(C)C)C=O, CSCCC1C(=O)OC(=O)N1

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 d326b4cc-bfa9-4c58-8dda-0217b79d4acd 2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde

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=2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=60113-43-1; added Common Chemistry CAS names as altLabel: 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-; object_uuid=fo-64d15bcc61f80eaa
cas_match_labels 1 — consensus_match group_key=2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'60113-43-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-64d15bcc61f80eaa: {'60113-43-1': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carbaldehyde', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:60113-43-1', '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', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:60113-43-1', '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', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:60113-43-1', 'https://commonchemistry.cas.org/detail?cas_rn=60113-43-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=60113-43-1; added Common Chemistry CAS names as altLabel: 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-; object_uuid=fo-64d15bcc61f80eaa
cas_match_labels None {'60113-43-1': 'exactMatch'} group_key=2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'60113-43-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-64d15bcc61f80eaa: {'60113-43-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "d326b4cc-bfa9-4c58-8dda-0217b79d4acd",
  "name": null,
  "cas_numbers": [
    "60113-43-1"
  ],
  "ec_numbers": [
    "262-062-7"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "d326b4cc-bfa9-4c58-8dda-0217b79d4acd",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "d326b4cc-bfa9-4c58-8dda-0217b79d4acd",
      "source_flow_name": "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde",
      "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 water, unspecified (long-term)"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "2,6,6-trimethyl-bicyclo[3.1.1]heptane-3-carboxaldehyde",
      "@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": "rdkit_post_consensus",
    "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-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": [
        "C11H18O",
        "C6H9NO3S"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:108415",
            "CID:110720"
          ],
          "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": [
        "HIHFRAZOZMTUMG-UHFFFAOYSA-N",
        "VUNCLQCPKWLBRY-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:108415",
            "CID:110720"
          ],
          "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",
      "@value": [
        "CC1C(C=O)CC2CC1C2(C)C",
        "CC1C(CC2CC1C2(C)C)C=O",
        "CSCCC1C(=O)OC(=O)N1"
      ],
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:108415",
            "CID:110720"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "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"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C11H18O/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h6-10H,4-5H2,1-3H3",
        "InChI=1S/C6H9NO3S/c1-11-3-2-4-5(8)10-6(9)7-4/h4H,2-3H2,1H3,(H,7,9)"
      ],
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:108415",
            "CID:110720"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1C(C=O)CC2CC1C2(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2,6,6-trimethyl-3-bicyclo[3.1.1]heptanecarboxaldehyde",
        "2,6,6-trimethylbicyclo[3.1.1]heptane-3-carbaldehyde",
        "2,6,6-trimethylnorpinane-3-carbaldehyde",
        "4-(2-methylsulfanylethyl)-1,3-oxazolidine-2,5-dione",
        "4-(2-methylsulfanylethyl)oxazolidine-2,5-dione",
        "4-[2-(methylthio)ethyl]oxazolidine-2,5-dione",
        "4-[2-(methylthio)ethyl]oxazolidine-2,5-quinone"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:108415",
          "CID:110720"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "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"
          ]
        }
      ],
      "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"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J218.094D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    },
    {
      "@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/100.024.937",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;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=5840-77-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;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://comptox.epa.gov/dashboard/DTXSID90973956",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;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://pubchem.ncbi.nlm.nih.gov/compound/110720",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;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]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82958069",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:110720;CAS:60113-43-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60113-43-1]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,6,6-Trimethylbicyclo[3.1.1]heptane-3-carbaldehyde",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "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",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "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",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60113-43-1",
          "https://commonchemistry.cas.org/detail?cas_rn=60113-43-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "60113-43-1": "exactMatch"
  },
  "http://www.w3.org/2002/07/owl#deprecated": true,
  "http://purl.org/dc/terms/isReplacedBy": "urn:uuid:61f4718e-a99a-41e4-875b-f24fac912237",
  "is_replaced_by_uuid": "61f4718e-a99a-41e4-875b-f24fac912237",
  "flow_object_id": "fo-64d15bcc61f80eaa"
}