Consensus flow list

Identity

Type
Neutral molecule
CAS
3508-98-3
EC
423-460-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-phenylhexanenitrile

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OTERUZJEJFMEEB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
IUPAC name chemrof:IUPAC_name 2-phenylhexanenitrile
Molecular formula chemrof:molecular_formula C12H15N
Molecular mass chemrof:molecular_mass 173.259
Monoisotopic mass chemrof:monoisotopic_mass 173.120449
SMILES string chemrof:smiles_string CCCCC(C#N)c1ccccc1

Known URLs

7

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=3508-98-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.201 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2052027 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=41712 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J819.058E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/97799 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72501937 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2f72bfd4-5be6-41de-b40b-f478e886589a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
95a6022e-4c43-4d96-ae96-78e906fc2304 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a726ffe1-ba2d-4a9a-be86-08490459f88a Environmental → Air → Indoor EF 3.1 kg 4
f22f3318-47aa-4a6c-b07c-2c7cf162b74b Environmental → Air → Long-term EF 3.1 kg 0
47c10d20-5676-4cf7-9231-25d7b0b3b70f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
39da7543-1c97-4ca7-9640-a5df25cdacd7 Environmental → Air → Unknown EF 3.1 kg 4
1368605d-b616-45fc-ad33-3039fcd4c776 Environmental → Ground → Agricultural EF 3.1 kg 4
48b361aa-7090-4cfa-bbc9-55d43deba2de Environmental → Ground → Non-agricultural EF 3.1 kg 4
f04fa650-994a-423e-864f-5666501b97f3 Environmental → Ground → Unknown EF 3.1 kg 4
a8fbb9bb-9cf3-473b-8eb8-f5e41ff09f76 Environmental → Water → Long-term EF 3.1 kg 0
d9e978d3-bc6e-4c16-ba72-26f48e6a8461 Environmental → Water → Ocean EF 3.1 kg 4
b5451358-7f96-473f-85f8-b57cbda2dd73 Environmental → Water → Surface water EF 3.1 kg 4
e93b721c-761a-4155-9efc-2b3278acb012 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-14f82a872d3bcd4d",
  "prefLabel": [
    {
      "@value": "2-phenylhexanenitrile",
      "@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-Cyano-1-phenylpentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Phenylcapronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Phenylhexanonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzeneacetonitrile, α-butyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butylphenylacetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanenitrile, 2-phenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Butylbenzeneacetonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-Phenylcaprononitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3508-98-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H15N"
      ],
      "attested_by": {
        "C12H15N": [
          "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:97799"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OTERUZJEJFMEEB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OTERUZJEJFMEEB-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:97799"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCC(C#N)c1ccccc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-phenylhexanenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "CCCCC(C#N)c1ccccc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-phenylhexanenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-phenylhexanenitrile"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-phenylhexanenitrile"
        ]
      },
      "attested_by": {
        "2-phenylhexanenitrile": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        173.259
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)C1=CC=CC=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "173.259": [
          "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": [
        173.120449
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)C1=CC=CC=C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(C#N)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "173.120449": [
          "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=J819.058E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.102.201",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2052027",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=41712",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/97799",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3508-98-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72501937",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:97799;CAS:3508-98-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3508-98-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1368605d-b616-45fc-ad33-3039fcd4c776",
    "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": [
        "3508-98-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3508-98-3"
        }
      ],
      "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": [
        "423-460-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=423-460-8"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.