EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:144845 - (2E)-3-methylhex-2-enoic acid

ChEBI IDCHEBI:144845
ChEBI Name(2E)-3-methylhex-2-enoic acid
Stars
ASCII Name(2E)-3-methylhex-2-enoic acid
DefinitionA monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics.
Last Modified13 September 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC7H12O2
Net Charge0
Average Mass128.171
Monoisotopic Mass128.08373
SMILESCCC/C(C)=C/C(=O)O
InChIInChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKeyNTWSIWWJPQHFTO-AATRIKPKSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2E)-3-methylhex-2-enoic acid (CHEBI:144845) has functional parent (2E)-hexenoic acid (CHEBI:87721)
(2E)-3-methylhex-2-enoic acid (CHEBI:144845) is a monounsaturated fatty acid (CHEBI:25413)
(2E)-3-methylhex-2-enoic acid (CHEBI:144845) is a short-chain fatty acid (CHEBI:26666)
(2E)-3-methylhex-2-enoic acid (CHEBI:144845) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
(2E)-3-methylhex-2-enoic acid (CHEBI:144845) is conjugate acid of (2E)-3-methylhex-2-enoate (CHEBI:143558)
Incoming Relation(s)
(2E)-3-methylhex-2-enoate (CHEBI:143558) is conjugate base of (2E)-3-methylhex-2-enoic acid (CHEBI:144845)
IUPAC Name 
(2E)-3-methylhex-2-enoic acid
Synonym  Source
trans-3-methyl-2-hexenoic acidMetaCyc
Manual XrefsDatabases
CPD-21073MetaCyc
WO1993007853Patent
Trans-3-Methyl-2-hexenoic_acidWikipedia
Registry NumbersSources
CAS:27960-21-0ChemIDplus
Citations