Consensus flow list

Identity

Type
NeutralMolecule
CAS
1653-40-3
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1-heptanol, 6-methyl-

Alternative labels

3

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BWDBEAQIHAEVLV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name 1-heptanol, 6-methyl-
Molecular formula chemrof:molecular_formula C8H18O
Molecular mass chemrof:molecular_mass 130.231
Monoisotopic mass chemrof:monoisotopic_mass 130.135765, 130.13577
SMILES string chemrof:smiles_string CC(C)CCCCCO

Known URLs

17

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=1653-40-3 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=40742-11-8 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=91994-92-2 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/NS757E20.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:44009 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.743 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.050.039 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.086.553 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.283.691 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50872375 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IJF7D6C38T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J12.469I enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:MHN enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15450 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1993 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/29856754 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27280756 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c19c4e60-0d94-441e-ba44-aa72a0435f06 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5a64e196-0880-499f-8b9d-a490240ce638 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9acb8ddb-85f9-4067-bae1-a6b776f0b9c1 Environmental → Air → Indoor EF 3.1 kg 2
04bfec5d-7cdc-4edc-99f3-65bf13bf8b17 Environmental → Air → Long-term EF 3.1 kg 0
d9c23fe8-e3e0-4094-a47f-543ced60c0f6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ab4421b7-6984-4f5a-ac1b-3f6795ec38ce Environmental → Air → Unknown EF 3.1 kg 2
67c5a05b-a1ca-4810-9d1e-f8044c8f2a82 Environmental → Ground → Agricultural EF 3.1 kg 2
38845097-e02d-489f-8b6b-2d9711719750 Environmental → Ground → Non-agricultural EF 3.1 kg 2
7d180768-b80f-4c22-9ee6-17f5ae877942 Environmental → Ground → Unknown EF 3.1 kg 2
00424ce9-2560-46cf-8360-3a0ebf34306e Environmental → Water → Long-term EF 3.1 kg 0
1147a983-dfb8-4901-a09a-8480e272d92b Environmental → Water → Ocean EF 3.1 kg 2
648179ad-d952-410a-be94-32ab12c0f5a6 Environmental → Water → Surface water EF 3.1 kg 2
6ba46ea3-0c44-4dba-a6e2-500aebcab2e2 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
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          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1653-40-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_44009"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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