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2,2,3,4,4,4-Hexafluoro-1-butanol

fo-e84c522fd8d8e2e2

Identity

Type
Neutral molecule
CAS
382-31-0
EC
206-842-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
27 across every transformer

Structure

Structure diagram for 2,2,3,4,4,4-Hexafluoro-1-butanol

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LVFXLZRISXUAIL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
IUPAC name chemrof:IUPAC_name 2,2,3,4,4,4-Hexafluoro-1-butanol
Molecular formula chemrof:molecular_formula C4H4F6O
Molecular mass chemrof:molecular_mass 182.063
Monoisotopic mass chemrof:monoisotopic_mass 182.016634
SMILES string chemrof:smiles_string OCC(F)(F)C(F)C(F)(F)F

Known URLs

1

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=382-31-0 enrich_references.consensus_cas_link

Elementary flows

4
Flow Context Source Unit CFs
8a30b118-e251-11e6-bf01-fe55135034f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8a30a966-e251-11e6-bf01-fe55135034f3 Environmental → Air → Long-term EF 3.1 kg 2
8a30af1a-e251-11e6-bf01-fe55135034f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8a30a754-e251-11e6-bf01-fe55135034f3 Environmental → Air → Unknown EF 3.1 kg 2

History

Everything that changed this substance (27 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e84c522fd8d8e2e2",
  "prefLabel": [
    {
      "@value": "2,2,3,4,4,4-Hexafluoro-1-butanol",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Butanol, 2,2,3,4,4,4-hexafluoro-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H,1H,3H-Hexafluorobutanol",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2,3,4,4,4-Hexafluoro-1-butyl alcohol",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3,4,4,4-Hexafluorobutan-1-ol",
      "@language": "en",
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      "rdfs:label": "SMILES",
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      "rdfs:label": "InChI",
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        },
        {
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        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "LVFXLZRISXUAIL-UHFFFAOYSA-N"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "LVFXLZRISXUAIL-UHFFFAOYSA-N": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C4H4F6O"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "C4H4F6O": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "provenance": {
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      },
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      },
      "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": [
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      "provenance": {
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        ]
      },
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "8a30a754-e251-11e6-bf01-fe55135034f3",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
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  },
  "classifications": {
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        "382-31-0"
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      "rdfs:seeAlso": [
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      ],
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      "per_value_provenance": {
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          "prov:wasDerivedFrom": "Common Chemistry exact-name CAS fill-in"
        }
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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