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

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

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ChEBI ID	CHEBI:172052
ChEBI Name	(2E)-2-hexenyl isovalerate
Stars
ASCII Name	(2E)-2-hexenyl isovalerate
Definition	A 2-hexenyl isovalerate in which the double bond adopts a trans-configuration.
Last Modified	3 June 2021
Submitter	MetaboLights
Downloads	Molfile

Formula	C11H20O2
Net Charge	0
Average Mass	184.279
Monoisotopic Mass	184.14633
SMILES	CCC/C=C/COC(=O)CC(C)C
InChI	InChI=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+
InChIKey	SAVRWHQEMHIAEB-VOTSOKGWSA-N

Species of Metabolite	Component	Source	Comments
Camellia sinensis (ncbitaxon:4442)	-	DOI (10.1007/s00217-021-03687-0)
Homo sapiens (ncbitaxon:9606)
	blood plasma (BTO:0000131)	MetaboLights (MTBLS2128)
	Pooled sample (NCIT:C45910)	MetaboLights (MTBLS2128)	Strain:
Sambucus williamsii (ncbitaxon:180062)	-	PubMed (27478495)

Roles Classification

Chemical Role:	flavouring agent A food additive that is used to added improve the taste or odour of a food.
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
(2E)-hex-2-en-1-yl 3-methylbutanoate	LIPID MAPS
(2E)-hex-2-en-1-yl 3-methylbutyrate	ChEBI
(2E)-hex-2-en-1-yl isovalerate	ChEBI
(2E)-hex-2-enyl 3-methylbutyrate	ChEBI
(2E)-hex-2-enyl isovalerate	ChEBI
FEMA 3930	HMDB

Manual Xrefs	Databases
4509340	ChemSpider
FDB017572	FooDB
HMDB0038274	HMDB
LMFA07010717	LIPID MAPS

Registry Numbers	Sources
Reaxys:30128172	Reaxys
CAS:68698-59-9	ChemIDplus
CAS:68698-59-9	NIST Chemistry WebBook

Citations