Summary

IMPPAT Phytochemical identifier: IMPHY015746

Phytochemical name: 3-Methylbutyl 2-methylbutanoate

Synonymous chemical names:
2-methyl isoamyl butyrate, isoamyl 2-methylbutyrate, isoamyl, 2-methyl butyrate, isopentyl 2-methylbutyrate, isopentyl-2-methyl butanoate

External chemical identifiers:
CID:520326, FDASRS:7LGN25Y6EK, SureChEMBL:SCHEMBL891188, MolPort-003-960-130

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Chemical structure information

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

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

InChIKey:
VGIRHYHLQKDEPP-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCC)C))))))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.558

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Chemical structure download