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CHEBI:172052 - (2E)-2-hexenyl isovalerate

ChEBI IDCHEBI:172052
ChEBI Name(2E)-2-hexenyl isovalerate
Stars
ASCII Name(2E)-2-hexenyl isovalerate
DefinitionA 2-hexenyl isovalerate in which the double bond adopts a trans-configuration.
Last Modified3 June 2021
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H20O2
Net Charge0
Average Mass184.279
Monoisotopic Mass184.14633
SMILESCCC/C=C/COC(=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeySAVRWHQEMHIAEB-VOTSOKGWSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128) Strain:
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Sambucus williamsii (ncbitaxon:180062) - PubMed (27478495)
Camellia sinensis (ncbitaxon:4442) - DOI (10.1007/s00217-021-03687-0)
Roles Classification
Biological Roles:
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
Application:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
ChEBI Ontology
Outgoing Relation(s)
(2E)-2-hexenyl isovalerate (CHEBI:172052) has role flavouring agent (CHEBI:35617)
(2E)-2-hexenyl isovalerate (CHEBI:172052) has role human metabolite (CHEBI:77746)
(2E)-2-hexenyl isovalerate (CHEBI:172052) has role volatile oil component (CHEBI:27311)
(2E)-2-hexenyl isovalerate (CHEBI:172052) is a 2-hexenyl isovalerate (CHEBI:176332)
IUPAC Name 
(2E)-hex-2-en-1-yl 3-methylbutanoate
Synonyms  Source
(E)-2-hexenyl isovalerateChemIDplus
(E)-hex-2-enyl isovalerateChemIDplus
trans-2-hexenyl isovalerateChemIDplus
(2E)-hex-2-en-1-yl 3-methylbutanoateLIPID MAPS
(E)-hex-2-en-1-yl 3-methylbutanoateChEBI
(E)-hex-2-en-1-yl 3-methylbutyrateChEBI
Manual XrefsDatabases
LMFA07010717LIPID MAPS
4509340ChemSpider
HMDB0038274HMDB
FDB017572FooDB
Registry NumbersSources
Reaxys:30128172Reaxys
CAS:68698-59-9ChemIDplus
CAS:68698-59-9NIST Chemistry WebBook
Citations