1,1-dimethylcyclohexane

Cyclohexane, 1,1-dimethyl-
gem-Dimethylcyclohexane

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QEGNUYASOUJEHD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name	1,1-dimethylcyclohexane
Molecular formula chemrof:molecular_formula	C8H16
Molecular mass chemrof:molecular_mass	112.216
Monoisotopic mass chemrof:monoisotopic_mass	112.125201
SMILES string chemrof:smiles_string	CC1(C)CCCCC1

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=27195-67-1	enrich_references.pubchem_identifier_url
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=590-66-9	enrich_references.pubchem_identifier_url
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229279	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.008.808	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID1074832	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=74156	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2MEV4299RC	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.468J	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/11549	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#2263	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q24702742	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
7c9713ad-5e62-416a-a58d-05a34be5aee0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
5d37e999-40c9-4745-a60b-cea13e8714f9	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
f6eb29cd-4050-4a4f-a024-894b7a317326	Environmental → Air → Indoor	EF 3.1	kg	2
0d907f78-c1a3-4e3b-bc0b-21401987e1b8	Environmental → Air → Long-term	EF 3.1	kg	0
5fa34bc0-b347-4370-a18b-40cdc761e5f4	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
c5ecddc7-cbd2-43d9-9543-1d82d71068f9	Environmental → Air → Unknown	EF 3.1	kg	2
384da86c-108e-403b-a680-c39c9ab6233f	Environmental → Ground → Agricultural	EF 3.1	kg	2
7ee625b8-1072-4c06-b592-2ee432ccf588	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
41b367ca-158a-40a9-a5b9-941dc7455c85	Environmental → Ground → Unknown	EF 3.1	kg	2
7f8f7ad4-fc5e-4bff-8e4b-493fae46c2c3	Environmental → Water → Long-term	EF 3.1	kg	0
5a07f0e3-8a1d-402a-a4d4-8f19570865e5	Environmental → Water → Ocean	EF 3.1	kg	2
00f052d9-b5ee-465e-9dd2-d3e7aa0482ab	Environmental → Water → Surface water	EF 3.1	kg	2
3619ad03-40b8-4f9c-b932-d9713f9d077c	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-f1db6d7b3533016a",
  "prefLabel": [
    {
      "@value": "1,1-dimethylcyclohexane",
      "@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": "Cyclohexane, 1,1-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:590-66-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=590-66-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "gem-Dimethylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:590-66-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=590-66-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H16"
      ],
      "attested_by": {
        "C8H16": [
          "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:11549"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QEGNUYASOUJEHD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QEGNUYASOUJEHD-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:11549"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1(C)CCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-dimethylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "CC1(C)CCCCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-dimethylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1-dimethylcyclohexane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1-dimethylcyclohexane"
        ]
      },
      "attested_by": {
        "1,1-dimethylcyclohexane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        112.216
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(CCCCC1)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "112.216": [
          "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": [
        112.125201
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(CCCCC1)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "112.125201": [
          "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=J43.468J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.008.808",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=27195-67-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=590-66-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1074832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=74156",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2MEV4299RC",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11549",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[590-66-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2263",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229279",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q24702742",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11549;CAS:590-66-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[590-66-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00f052d9-b5ee-465e-9dd2-d3e7aa0482ab",
    "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": [
        "590-66-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=590-66-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=590-66-9"
        }
      ],
      "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": [
        "209-687-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-687-3"
      ],
      "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

1,1-dimethylcyclohexane

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard