Summary

IMPPAT Phytochemical identifier: IMPHY012129

Phytochemical name: Isopropyl isobutyrate

Synonymous chemical names:
isopropyl isobutyrate, isopropyl-isobutyrate

External chemical identifiers:
CID:12044, ZINC:ZINC000002034380, FDASRS:IB2671N3UT, SureChEMBL:SCHEMBL295903

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

InChIKey:
WVRPFQGZHKZCEB-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CC)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: 0.132

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Chemical structure download