Summary

IMPPAT Phytochemical identifier: IMPHY017266

Phytochemical name: 3-Methylpentyl isobutyrate

Synonymous chemical names:
3-methylpentyl isobutyrate

External chemical identifiers:
CID:3019777, SureChEMBL:SCHEMBL14400108

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Chemical structure information

SMILES:
CCC(CCOC(=O)C(C)C)C

InChI:
InChI=1S/C10H20O2/c1-5-9(4)6-7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3

InChIKey:
LZNMQJJPLLZBLG-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=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: 0.848

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Chemical structure download