alpha-isomethylionyl acetate (CHEBI:138772)

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ChEBI Name	α-isomethylionyl acetate

ChEBI ID	CHEBI:138772

ChEBI ASCII Name	alpha-isomethylionyl acetate

Definition	An acetate ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol. It is used a flavoring agent.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C16H26O2

Net Charge

Average Mass

250.382

Monoisotopic Mass

250.19328

InChI

InChI=1S/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+

InChIKey

TYUPZTIJMKMYHL-ZRDIBKRKSA-N

SMILES

CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C

Metabolite of Species	Details
Arabidopsis (NCBI:txid3701)	See: PubMed
Homo sapiens (NCBI:txid9606)	Identified in normal mammary cells and breast cancer cells. See: PubMed

Roles Classification
Biological Role(s):	flavouring agent A food additive that is used to added improve the taste or odour of a food. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

Application(s):	flavouring agent A food additive that is used to added improve the taste or odour of a food.

ChEBI Ontology
Outgoing	α-isomethylionyl acetate (CHEBI:138772) has role flavouring agent (CHEBI:35617) α-isomethylionyl acetate (CHEBI:138772) has role human metabolite (CHEBI:77746) α-isomethylionyl acetate (CHEBI:138772) has role plant metabolite (CHEBI:76924) α-isomethylionyl acetate (CHEBI:138772) is a acetate ester (CHEBI:47622) α-isomethylionyl acetate (CHEBI:138772) is a olefinic compound (CHEBI:78840) α-isomethylionyl acetate (CHEBI:138772) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name

(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate

Synonyms	Sources
(3E)-3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetate	ChEBI
1,2-dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetate	ChemIDplus
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetate	ChemIDplus
3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-yl acetate	ChEBI
3-methyl-α-ionyl acetate	HMDB
alpha-isomethylionyl acetate	ChemIDplus
FEMA 3845	HMDB
methyl α-ionylacetate	ChemIDplus
methyl-α-ionyl acetate	ChemIDplus

Registry Number	Type	Source
68555-61-3	CAS Registry Number	ChemIDplus

Last Modified

16 April 2021