Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006295

Phytochemical name: 2-Methylbutyl acetate

Synonymous chemical names:
2-methyl-butyl-acetate, acetic-acid-2-methyl-butyl-ester, 2-methylbutyl acetate*, 2-methylbutyl acetate

External chemical identifiers:
CID:CID_12209, ChEMBL:CHEMBL3188103, ChEBI:CHEBI:50585, FDASRS:IY8732E0YC, SureChEMBL:SCHEMBL309720, MolPort-003-960-151

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Chemical structure information

SMILES:
CCC(COC(=O)C)C

InChI:
InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3

InChIKey:
XHIUFYZDQBSEMF-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C))))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire 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

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Chemical structure download