Brightway Flows 1.0
GitHub

2,6,8-trimethylnonan-4-ol

fo-3f3b3fee9662eefa

Identity

Type
Neutral molecule
CAS
123-17-1
EC
204-606-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,6,8-trimethylnonan-4-ol

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LFEHSRSSAGQWNI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3
IUPAC name chemrof:IUPAC_name 2,6,8-trimethylnonan-4-ol
Molecular formula chemrof:molecular_formula C12H26O
Molecular mass chemrof:molecular_mass 186.339
Monoisotopic mass chemrof:monoisotopic_mass 186.198365
SMILES string chemrof:smiles_string CC(C)CC(C)CC(O)CC(C)C

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=123-17-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.189 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8029159 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60574 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182329 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MN9674YUG7 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.591A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61056 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27284121 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c1e87f2e-55a0-4ad7-96f8-8dad04659038 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
cc44d497-77dd-4908-9f6d-69a355e4b3e8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
20664693-ba06-4725-87d9-b94803749489 Environmental → Air → Indoor EF 3.1 kg 4
0823d232-40f8-4ca5-8840-95af9d4223a0 Environmental → Air → Long-term EF 3.1 kg 0
38130ced-4b60-4d62-81ce-f9b61a49c871 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
001768f1-7b75-4a02-ac41-973af78f96a2 Environmental → Air → Unknown EF 3.1 kg 4
2024d2fe-4861-4fb4-bc14-7f5346759d27 Environmental → Ground → Agricultural EF 3.1 kg 4
99a7d80e-753d-45e6-a39d-356d4ba75771 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4ec048f4-9610-441f-8fe7-d92ef3d4343e Environmental → Ground → Unknown EF 3.1 kg 4
8e9d4f9e-e37d-41f2-8b18-ec5c4d1a7253 Environmental → Water → Long-term EF 3.1 kg 0
1e9b9a55-48f7-47e4-99c3-91cd169e0476 Environmental → Water → Ocean EF 3.1 kg 4
35ab0b61-12c5-4337-8d43-e254c3601eac Environmental → Water → Surface water EF 3.1 kg 4
28caabf9-943a-4727-8ddf-13acf6e06200 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-3f3b3fee9662eefa",
  "prefLabel": [
    {
      "@value": "2,6,8-trimethylnonan-4-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": "2,6,8-Trimethyl-4-nonanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-17-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-17-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Nonanol, 2,6,8-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123-17-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123-17-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H26O"
      ],
      "attested_by": {
        "C12H26O": [
          "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:61056"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LFEHSRSSAGQWNI-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LFEHSRSSAGQWNI-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:61056"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CC(C)CC(O)CC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6,8-trimethylnonan-4-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CC(C)CC(O)CC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,6,8-trimethylnonan-4-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,6,8-trimethylnonan-4-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,6,8-trimethylnonan-4-ol"
        ]
      },
      "attested_by": {
        "2,6,8-trimethylnonan-4-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        186.339
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(CC(C)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "186.339": [
          "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": [
        186.198365
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(CC(C)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(O)CC(C)C"
          ]
        }
      ],
      "attested_by": {
        "186.198365": [
          "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=J34.591A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.004.189",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=123-17-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "123-17-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8029159",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60574",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MN9674YUG7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/61056",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[123-17-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182329",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27284121",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:61056;CAS:123-17-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123-17-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "001768f1-7b75-4a02-ac41-973af78f96a2",
    "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": [
        "123-17-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=123-17-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=123-17-1"
        }
      ],
      "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": [
        "204-606-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=204-606-8"
      ],
      "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close