Summary
IMPPAT Phytochemical identifier: IMPHY002069
Phytochemical name: 2-Methylbutyl acetate
Synonymous chemical names:2-methyl-butyl-acetate, 2-methylbutyl acetate, 2-methylbutyl acetate*, acetic-acid-2-methyl-butyl-ester
External chemical identifiers:CID:12209, ChEMBL:CHEMBL3188103, ChEBI:50585, FDASRS:IY8732E0YC, SureChEMBL:SCHEMBL309720, MolPort-003-960-151
Chemical structure information
SMILES:
CCC(COC(=O)C)CInChI:
InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3InChIKey:
XHIUFYZDQBSEMF-UHFFFAOYSA-NDeepSMILES:
CCCCOC=O)C))))CFunctional groups:
COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic acids and derivativesClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Carboxylic acid derivatives
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Wax monoesters
NP-Likeness score: 1.045
Chemical structure download