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1-chlorooctane

fo-a2d5adee8d8350a9

Identity

Type
Neutral molecule
CAS
111-85-3
EC
203-915-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-chlorooctane

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CNDHHGUSRIZDSL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
IUPAC name chemrof:IUPAC_name 1-chlorooctane
Molecular formula chemrof:molecular_formula C8H17Cl
Molecular mass chemrof:molecular_mass 148.677
Monoisotopic mass chemrof:monoisotopic_mass 148.101878
SMILES string chemrof:smiles_string CCCCCCCCCl

Known URLs

9

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=111-85-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.559 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021543 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5406 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL158445 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E1047328LO enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.990I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8142 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27276728 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2690d8ac-a301-4c73-80b4-bface596d7d6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
22f5f1e1-7b5b-4ee9-b600-f50c7e2e3bda Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
04228fbd-0fa4-4e60-8570-c34e15bc93c2 Environmental → Air → Indoor EF 3.1 kg 2
caea7795-68ff-42cb-aee2-dd5e6a05bc91 Environmental → Air → Long-term EF 3.1 kg 0
1d47c689-95df-4682-863b-7df608ec806c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ae59f838-f7e5-4c4a-8b87-d935e35c06d6 Environmental → Air → Unknown EF 3.1 kg 2
436ef69c-64c8-4a46-843c-8b53958d544a Environmental → Ground → Agricultural EF 3.1 kg 2
249fc3c8-0123-4169-86f7-403bcdd209b6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4098e780-7fcd-4424-810a-2cb85c0401e4 Environmental → Ground → Unknown EF 3.1 kg 2
261efda7-010e-42b4-bf81-7379d016acc5 Environmental → Water → Long-term EF 3.1 kg 0
12175e33-9ba3-476c-b8c0-efd17cb63ecf Environmental → Water → Ocean EF 3.1 kg 2
d39e2bc0-b231-4393-89a9-20d508ccddfb Environmental → Water → Surface water EF 3.1 kg 2
7e77f2c5-860b-43e2-9e7e-e9228dd0a452 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-a2d5adee8d8350a9",
  "prefLabel": [
    {
      "@value": "1-chlorooctane",
      "@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-Octyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-85-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-85-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Caprylyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-85-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-85-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Octyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-85-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-85-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octane, 1-chloro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-85-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-85-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-85-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-85-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H17Cl"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      ],
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-chlorooctane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-chlorooctane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-chlorooctane"
        ]
      },
      "attested_by": {
        "1-chlorooctane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        148.677
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "148.677": [
          "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": [
        148.101878
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCl"
          ]
        }
      ],
      "attested_by": {
        "148.101878": [
          "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=J1.990I",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
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      }
    },
    {
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      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0021543",
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        "prov:hadPrimarySource": [
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    },
    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[111-85-3]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-85-3]"
      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[111-85-3]"
      }
    },
    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[111-85-3]"
      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[111-85-3]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04228fbd-0fa4-4e60-8570-c34e15bc93c2",
    "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": {
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      "@value": [
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      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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