2-Octynoic acid

2-octyn-1-oic acid
Oct-2-ynoic Acid
Pentylpropiolic acid

Property	Value
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

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	https://www.wikidata.org/wiki/Q27127173	enrich_references.pubchem_identifier_url

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

Everything that changed this substance (58 changes)

Open the changes page

Flow object JSON

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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "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"
  ]
}

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

2-Octynoic acid

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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