Cyclohexylbenzene

1,1′-Biphenyl, 1,2,3,4,5,6-hexahydro-
4-Cyclohexylbenzene
Benzene, cyclohexyl-
Cyclohexane, phenyl-
Phenylcyclohexane

Property	Value
InChI2D key string chemrof:inchi2d_key_string	IGARGHRYKHJQSM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
IUPAC name chemrof:IUPAC_name	Cyclohexylbenzene
Molecular formula chemrof:molecular_formula	C12H16
Molecular mass chemrof:molecular_mass	160.26
Monoisotopic mass chemrof:monoisotopic_mass	160.125201
SMILES string chemrof:smiles_string	c1ccc(C2CCCCC2)cc1

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=827-52-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.011.429	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.207.637	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID3061188	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=40473	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=69101	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=98371	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3278514	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TRJ2SXT894	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J21.935E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/13229	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q2198030	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Cyclohexylbenzene	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
65d00048-4160-4f50-bb50-efa4339a95af	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
f1f3efce-5b3d-4411-ae0d-4cc42168f9eb	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
4bd30127-5b4f-4724-a15c-157e2243fbe9	Environmental → Air → Indoor	EF 3.1	kg	2
1f479eac-8b91-40eb-aa82-06253c72e3ac	Environmental → Air → Long-term	EF 3.1	kg	0
06582726-8730-422d-a41b-d956e9c474bc	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
d9342fa5-43b2-4e19-bfb5-8e380f0d57e2	Environmental → Air → Unknown	EF 3.1	kg	2
b6093ca5-bd2e-4ad4-a697-fc8fa1bb6ede	Environmental → Ground → Agricultural	EF 3.1	kg	2
bc1c00de-c0d6-4503-9b44-cb187b254834	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
c7850be8-34c7-43a1-baf1-f06706912602	Environmental → Ground → Unknown	EF 3.1	kg	2
6e7bd0f0-7101-4cee-ae18-b4ad49bb2ce7	Environmental → Water → Long-term	EF 3.1	kg	0
01f2f4f2-fcbf-44d0-9d80-2d05c9024786	Environmental → Water → Ocean	EF 3.1	kg	2
ea64fe21-f61c-4672-bdf0-dd5529a13b00	Environmental → Water → Surface water	EF 3.1	kg	2
74a7259d-4f41-4738-aecb-5537999281d2	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-44afdbf596ff83ad",
  "prefLabel": [
    {
      "@value": "Cyclohexylbenzene",
      "@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": "1,1′-Biphenyl, 1,2,3,4,5,6-hexahydro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:827-52-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Cyclohexylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:827-52-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, cyclohexyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:827-52-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexane, phenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:827-52-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:827-52-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H16"
      ],
      "attested_by": {
        "C12H16": [
          "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:13229"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IGARGHRYKHJQSM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "IGARGHRYKHJQSM-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:13229"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "c1ccc(C2CCCCC2)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cyclohexylbenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ],
      "attested_by": {
        "c1ccc(C2CCCCC2)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cyclohexylbenzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Cyclohexylbenzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Cyclohexylbenzene"
        ]
      },
      "attested_by": {
        "Cyclohexylbenzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        160.26
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1CCC(CC1)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ],
      "attested_by": {
        "160.26": [
          "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": [
        160.125201
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1CCC(CC1)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "c1ccc(C2CCCCC2)cc1"
          ]
        }
      ],
      "attested_by": {
        "160.125201": [
          "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=J21.935E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.011.429",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.207.637",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=827-52-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3061188",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=40473",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=69101",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=98371",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Cyclohexylbenzene",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TRJ2SXT894",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13229",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[827-52-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3278514",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q2198030",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:13229;CAS:827-52-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[827-52-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01f2f4f2-fcbf-44d0-9d80-2d05c9024786",
    "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": [
        "827-52-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=827-52-1"
        }
      ],
      "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": [
        "212-572-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=212-572-0"
      ],
      "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"
  ]
}

Cyclohexylbenzene

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard