Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000110

Phytochemical name: Isoamyl acetate

Synonymous chemical names:
3-methyl-butyl-acetate, isoamyl acetate, isopentyl acetate, Isoamyl acetate, iso-amyl acetate, 3-methylbutyl acetate

External chemical identifiers:
CID:CID_31276, ChEMBL:CHEMBL42013, ChEBI:CHEBI:31725, ZINC:ZINC000000388082, FDASRS:Z135787824, SureChEMBL:SCHEMBL27086, MolPort-000-872-035

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Chemical structure information

SMILES:
CC(CCOC(=O)C)C

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

InChIKey:
MLFHJEHSLIIPHL-UHFFFAOYSA-N

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

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP001527

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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: 0.69

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Chemical structure download