Consensus flow list

Identity

Type
Neutral molecule
CAS
5663-96-7
EC
227-121-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-Octynoic acid

Alternative labels

3

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BQDKCWCMDBMLEH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
IUPAC name chemrof:IUPAC_name 2-Octynoic acid
Molecular formula chemrof:molecular_formula C8H12O2
Molecular mass chemrof:molecular_mass 140.182
Monoisotopic mass chemrof:monoisotopic_mass 140.08373
SMILES string chemrof:smiles_string CCCCCC#CC(=O)O

Known URLs

18

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=5663-96-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:60295 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.024.656 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50205205 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=75855 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/I7TMI3HR1Y enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245278 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.536B enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01030577 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=987 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21872 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=546689 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10381140 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15845458 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18563844 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23741428 enrich_references.chebi_xrefs
reaxys reaxys:1751225 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27127173 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e4550baa-543f-4513-93f6-cec323e18a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
27f82a64-0200-4ff6-a914-70bf473251da Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1d391191-c6dc-482b-b6be-9c2bb0af25b5 Environmental → Air → Indoor EF 3.1 kg 2
44f12792-33af-43e4-9fcc-264102905752 Environmental → Air → Long-term EF 3.1 kg 0
d4d15430-5ab1-44f4-b32e-8ec8b8d23b5e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fb6db49d-8488-4380-8a86-e4fb68294f53 Environmental → Air → Unknown EF 3.1 kg 2
dcb63ded-dff6-4545-a4aa-c03af6ae9aef Environmental → Ground → Agricultural EF 3.1 kg 2
0964b1e0-4103-4458-9ad8-4e03fd0b018a Environmental → Ground → Non-agricultural EF 3.1 kg 2
f0c8c1ad-0313-4c85-9e51-82215ff3e338 Environmental → Ground → Unknown EF 3.1 kg 2
b1b998e0-4d00-4330-a49e-209f3265e9b5 Environmental → Water → Long-term EF 3.1 kg 0
aa77a165-61a9-492a-8e2e-cd1c57710dff Environmental → Water → Ocean EF 3.1 kg 2
3568fd67-2460-42f2-b078-82dfff5b032f Environmental → Water → Surface water EF 3.1 kg 2
ca00728f-880f-4564-9450-2aa124f1c392 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
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  "altLabel": [
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    },
    {
      "@value": "Oct-2-ynoic Acid",
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  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "5663-96-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5663-96-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5663-96-7"
        }
      ],
      "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": [
        "227-121-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=227-121-3"
      ],
      "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "An acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_60295"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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