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CHEBI:138772 - α-isomethylionyl acetate

ChEBI IDCHEBI:138772
ChEBI Nameα-isomethylionyl acetate
Stars
ASCII Namealpha-isomethylionyl acetate
DefinitionAn 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.
Last Modified16 April 2021
Submittermwilliams
DownloadsMolfile
FormulaC16H26O2
Net Charge0
Average Mass250.382
Monoisotopic Mass250.19328
SMILESCC(=O)OC(C)/C(C)=C/C1C(C)=CCCC1(C)C
InChIInChI=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+
InChIKeyTYUPZTIJMKMYHL-ZRDIBKRKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (24903350) Identified in normal mammary cells and breast cancer cells.
Arabidopsis (ncbitaxon:3701) - PubMed (27883040)
Roles Classification
Biological Roles:
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.
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
Application:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
ChEBI Ontology
Outgoing Relation(s)
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  Source
(3E)-3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetateChEBI
FEMA 3845HMDB
3-methyl-α-ionyl acetateHMDB
alpha-isomethylionyl acetateChemIDplus
methyl α-ionylacetateChemIDplus
methyl-α-ionyl acetateChemIDplus
Manual XrefsDatabases
4942023ChemSpider
HMDB0037631HMDB
FDB016747FooDB
Registry NumbersSources
CAS:68555-61-3ChemIDplus
Citations