Consensus flow list

Identity

Type
Neutral molecule
CAS
1141487-54-8
EC
700-146-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 5-cyclohexyl-2-methylpentan-1-ol

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IDGMBCFBOMJIMX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3
IUPAC name chemrof:IUPAC_name 5-cyclohexyl-2-methylpentan-1-ol
Molecular formula chemrof:molecular_formula C12H24O
Molecular mass chemrof:molecular_mass 184.323
Monoisotopic mass chemrof:monoisotopic_mass 184.182715
SMILES string chemrof:smiles_string CC(CO)CCCC1CCCCC1

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=1141487-54-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.211.942 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20889273 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/460837ILID enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.750.855A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44192644 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27258878 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d06f7e4c-eb9d-4e63-ac65-99b034587546 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ea2cbc3c-4336-44fe-9f58-32f6a233b502 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c6ad6ac5-0cc4-4a13-b64a-74eb1f399564 Environmental → Air → Indoor EF 3.1 kg 2
f96d8567-e857-4b3e-8211-28f62d356fa7 Environmental → Air → Long-term EF 3.1 kg 0
2bf1f0c1-93c9-4d03-97f1-3899c478e8f4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5405c8fa-070f-4807-a6e2-48723900e8e4 Environmental → Air → Unknown EF 3.1 kg 2
332cce43-4f8d-414b-97fb-99ee6282f537 Environmental → Ground → Agricultural EF 3.1 kg 2
d7a03c7f-9d40-4ec7-a14f-07d0554e2f22 Environmental → Ground → Non-agricultural EF 3.1 kg 2
42ad2463-5dea-46c9-ae53-dc381b7f8bfa Environmental → Ground → Unknown EF 3.1 kg 2
e174d14f-10b2-4330-bef4-fe0be5dca9c0 Environmental → Water → Long-term EF 3.1 kg 0
f84ba5cf-a5a3-425d-9031-98fd4d25d74a Environmental → Water → Ocean EF 3.1 kg 2
bb40d4b7-4b14-49bd-9dc5-63805cdd6d14 Environmental → Water → Surface water EF 3.1 kg 2
596aecfc-0550-43c6-b905-613639ae61cf Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-24ec7c0e88ae0a88",
  "prefLabel": [
    {
      "@value": "5-cyclohexyl-2-methylpentan-1-ol",
      "@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": "2-Methyl-5-cyclohexylpentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1141487-54-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1141487-54-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanepentanol, β-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1141487-54-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1141487-54-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Methylcyclohexanepentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1141487-54-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H24O"
      ],
      "attested_by": {
        "C12H24O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
            "CC(CO)CCCC1CCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IDGMBCFBOMJIMX-UHFFFAOYSA-N"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(CO)CCCC1CCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "5-cyclohexyl-2-methylpentan-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)CCCC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "CC(CO)CCCC1CCCCC1": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CC(CO)CCCC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5-cyclohexyl-2-methylpentan-1-ol"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "5-cyclohexyl-2-methylpentan-1-ol": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        184.323
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCCC1CCCCC1)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)CCCC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "184.323": [
          "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": [
        184.182715
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CCCC1CCCCC1)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)CCCC1CCCCC1"
          ]
        }
      ],
      "attested_by": {
        "184.182715": [
          "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=J3.750.855A",
      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2bf1f0c1-93c9-4d03-97f1-3899c478e8f4",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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