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CHEBI:60295 - 2-octynoic acid

ChEBI IDCHEBI:60295
ChEBI Name2-octynoic acid
Stars
DefinitionAn 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.
Last Modified30 April 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC8H12O2
Net Charge0
Average Mass140.182
Monoisotopic Mass140.08373
SMILESCCCCCC#CC(=O)O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyBQDKCWCMDBMLEH-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-octynoic acid (CHEBI:60295) is a acetylenic fatty acid (CHEBI:25380)
2-octynoic acid (CHEBI:60295) is a monounsaturated fatty acid (CHEBI:25413)
IUPAC Name 
oct-2-ynoic acid
Synonym  Source
2-octyn-1-oic acidChemIDplus
Registry NumbersSources
Reaxys:1751225Reaxys
CAS:5663-96-7ChemIDplus
CAS:5663-96-7NIST Chemistry WebBook
Citations