Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015928

Phytochemical name: Isopropyl acetate

Synonymous chemical names:
isopropyl acetate

External chemical identifiers:
CID:CID_7915, ChEMBL:CHEMBL1608674, ZINC:ZINC000000388088, FDASRS:1Y67AFK870, SureChEMBL:SCHEMBL19193, MolPort-000-860-849

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Chemical structure information

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

InChI:
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

InChIKey:
JMMWKPVZQRWMSS-UHFFFAOYSA-N

DeepSMILES:
CCOC=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: 0.368

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Chemical structure download