Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018214

Phytochemical name: Propanoic acid, 2-methyl-, 1-methylbutyl ester

Synonymous chemical names:
Propanoic acid, 2-methyl-, 1-methylbutyl ester

External chemical identifiers:
CID:CID_551303

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Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-5-6-8(4)11-9(10)7(2)3/h7-8H,5-6H2,1-4H3

InChIKey:
DUNWRGFRZIHKPT-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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: 0.665

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Chemical structure download