Summary

IMPPAT Phytochemical identifier: IMPHY016693

Phytochemical name: Isopentyl formate

Synonymous chemical names:
isoamyl formate, isopentyl formate

External chemical identifiers:
CID:8052, ChEBI:31726, ZINC:ZINC000001693578, FDASRS:50L53EN043, SureChEMBL:SCHEMBL93241

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Chemical structure information

SMILES:
O=COCCC(C)C

InChI:
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

InChIKey:
XKYICAQFSCFURC-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC)C

Functional groups:
COC=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: 0.877

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Chemical structure download