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2-methylheptan-1-ol

fo-a3cc0fcca516d19e

Identity

Type
Neutral molecule
CAS
60435-70-3
EC
809-896-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-methylheptan-1-ol

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QZESEQBMSFFHRY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-methylheptan-1-ol
Molecular formula chemrof:molecular_formula C8H18O
Molecular mass chemrof:molecular_mass 130.231
Monoisotopic mass chemrof:monoisotopic_mass 130.135765
SMILES string chemrof:smiles_string CCCCCC(C)CO

Known URLs

6

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=60435-70-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.237.747 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID001031422 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9299 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J697.426K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/222661 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
da6b4d27-a898-4391-b7a3-a3c646835f49 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
76d3e5b0-4def-4608-aab7-807d202639d1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
44b4f946-f6f3-453a-9d8d-2f4753f278e6 Environmental → Air → Indoor EF 3.1 kg 2
44c711a0-310b-4656-8ab8-6146691e044a Environmental → Air → Long-term EF 3.1 kg 0
50061bab-b48f-4b43-8118-c762e3f4c02e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ea912803-1133-4af0-a037-5055b510464c Environmental → Air → Unknown EF 3.1 kg 2
d3f488c8-2199-4cac-aa04-d3c10b133dc6 Environmental → Ground → Agricultural EF 3.1 kg 2
dfa435db-e47e-4928-ae04-5af9b061cefb Environmental → Ground → Non-agricultural EF 3.1 kg 2
425336ee-9d6f-447d-b60c-b343803a0d30 Environmental → Ground → Unknown EF 3.1 kg 2
db18c498-759f-4d96-a282-1143608f9652 Environmental → Water → Long-term EF 3.1 kg 0
6e572331-08be-4479-9ca5-b47bc5f39811 Environmental → Water → Ocean EF 3.1 kg 2
82a92bf8-d36c-4032-944e-a9f5020a0c9a Environmental → Water → Surface water EF 3.1 kg 2
58f7d1b3-12ae-4951-9269-1def2e3e2d34 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-a3cc0fcca516d19e",
  "prefLabel": [
    {
      "@value": "2-methylheptan-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-Methylheptan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60435-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Heptanol, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60435-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-1-heptanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60435-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methylheptanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:60435-70-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H18O"
      ],
      "attested_by": {
        "C8H18O": [
          "enrich_references.pubchem_semantic",
          "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": [
            "CCCCCC(C)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QZESEQBMSFFHRY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QZESEQBMSFFHRY-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCC(C)CO"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-methylheptan-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        }
      ],
      "attested_by": {
        "CCCCCC(C)CO": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "2-methylheptan-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methylheptan-1-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-methylheptan-1-ol"
        ]
      },
      "attested_by": {
        "2-methylheptan-1-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        130.231
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        }
      ],
      "attested_by": {
        "130.231": [
          "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": [
        130.135765
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCC(C)CO"
          ]
        }
      ],
      "attested_by": {
        "130.135765": [
          "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=J697.426K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:222661;CAS:60435-70-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[60435-70-3]"
      }
    },
    {
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      }
    },
    {
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    },
    {
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        ],
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      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/222661",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[60435-70-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "425336ee-9d6f-447d-b60c-b343803a0d30",
    "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": [
        "60435-70-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=60435-70-3"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    "http://semanticscience.org/resource/CHEMINF_000447": {
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      "rdfs:seeAlso": [
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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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