Summary

IMPPAT Phytochemical identifier: IMPHY000085

Phytochemical name: Isobutyl formate

Synonymous chemical names:
2-methylopropyl-formate, isobutyl formate

External chemical identifiers:
CID:10957, ChEBI:173348, ZINC:ZINC000001867146, FDASRS:6OCL1KXH0Q, SureChEMBL:SCHEMBL25812

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Chemical structure information

SMILES:
O=COCC(C)C

InChI:
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3

InChIKey:
AVMSWPWPYJVYKY-UHFFFAOYSA-N

DeepSMILES:
O=COCCC)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: 1.089

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Chemical structure download