Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006982

Phytochemical name: Isobutyl acetate

Synonymous chemical names:
isobutyl acetate, 2-methylpropyl acetate, acetic-acid-isobutyl-ester

External chemical identifiers:
CID:CID_8038, ChEMBL:CHEMBL46999, ChEBI:CHEBI:50569, ZINC:ZINC000000388187, FDASRS:7CR47FO6LF, SureChEMBL:SCHEMBL22678, MolPort-001-787-808

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Chemical structure information

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

InChI:
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

InChIKey:
GJRQTCIYDGXPES-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)C))))C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006231, MSBNK-Fac_Eng_Univ_Tokyo-JP001523

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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: 0.545

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Chemical structure download