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CHEBI:168997 - Vanillin isobutyrate

ChEBI IDCHEBI:168997
ChEBI NameVanillin isobutyrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H14O4
Net Charge0
Average Mass222.240
Monoisotopic Mass222.08921
SMILESCOc1cc(C=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKeyBGKAKRUFBSTALK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Vanillin isobutyrate (CHEBI:168997) is a benzoate ester (CHEBI:36054)
Vanillin isobutyrate (CHEBI:168997) is a phenols (CHEBI:33853)
IUPAC Name 
(4-ormyl-2-methoxyphenyl) 2-methylpropanoate
Manual XrefsDatabases
HMDB0037681HMDB
470078ChemSpider
Registry NumbersSources
CAS:20665-85-4ChemIDplus