Consensus flow list

Identity

Type
NeutralMolecule
CAS
111-70-6
EC
203-897-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1-heptanol

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BBMCTIGTTCKYKF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
IUPAC name chemrof:IUPAC_name 1-heptanol
Molecular formula chemrof:molecular_formula C7H16O
Molecular mass chemrof:molecular_mass 116.204
Monoisotopic mass chemrof:monoisotopic_mass 116.120115, 116.12012
SMILES string chemrof:smiles_string CCCCCCCO

Known URLs

33

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
beilstein beilstein:1731686 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=111-70-6 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=53535-33-4 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:43003 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.544 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.053.269 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1082 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8021937 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3703 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL273459 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/heptyl-alcohol enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB008053 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8JQ5607IO5 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031479 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.457K enrich_references.pubchem_identifier_url
knapsack knapsack:C00035700 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA05000122 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000122 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3212 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-9057 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:HE4 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8129 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2810 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=547749 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15279990 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16320719 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20055983 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20120041 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34710478 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/37626879 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/37769558 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q113820 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1-Heptanol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f2152352-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08a91e70-3ddc-11dd-9166-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
18c6a6c7-7524-4140-b190-2bf29d8cce45 Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-9165-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9167-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-9164-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
f2152350-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 4
f2152353-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f2152355-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 4
f2152357-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
f2152354-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 4
f2152351-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 4
f2152356-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-25786fe46e79220e",
  "prefLabel": [
    {
      "@value": "1-heptanol",
      "@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": "1-hydroxy heptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Hydroxyheptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-70-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-70-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alcohol C-7",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthic alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gentanol",
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      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_43003"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptane-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptanol",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
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    },
    {
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        ],
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      }
    },
    {
      "@value": "n-heptanol",
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      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "n-heptanol-1",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
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  ],
  "properties": {
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      },
      "rdfs:label": "Molecular formula",
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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    },
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "@value": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      "provenance": {
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      },
      "attested_by": {
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    }
  },
  "references": [
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