Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001909

Phytochemical name: 2-Methylbutyl 2-methylbutyrate

Synonymous chemical names:
2-methylbutyl 2-methylbutyrate, 2-methyl-butyr-2-aldehyde, (syn_2-methylbutyl 2-methyl butanoate), butanoic acid-3-methyl,2-methylbutyl ester, 2-methyl-butyl-2-methyl-butyrate, 2-methyl butyl-2-methyl butyrate, 2-methylbutyl 2-methyl butyrate, 2-methyibutyl-2-methyl butyrate, butanoic acid-2-methyl,2-methyl butyl ester, 2-Methylbutyl 2-methylbutyrate

External chemical identifiers:
CID:CID_17129, FDASRS:HYC739X7BP, SureChEMBL:SCHEMBL1172359, MolPort-005-940-404

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Chemical structure information

SMILES:
CCC(COC(=O)C(CC)C)C

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

InChIKey:
PVYFCGRBIREQLL-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCC))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: 0.842

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Chemical structure download