Summary

IMPPAT Phytochemical identifier: IMPHY017794

Phytochemical name: 2,2,4-Trimethyl-1,3-pentanediol 3-isobutyrate

Synonymous chemical names:
2,2,4-trimethyl-1,3-pentanediol-3-monoisobutyrate

External chemical identifiers:
CID:86755, FDASRS:9J6J5RYM63, SureChEMBL:SCHEMBL112832

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Chemical structure information

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

InChI:
InChI=1S/C12H24O3/c1-8(2)10(12(5,6)7-13)15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

InChIKey:
OMIPYZUJVKWOLI-UHFFFAOYSA-N

DeepSMILES:
OCCCCC)C))OC=O)CC)C)))))C)C

Functional groups:
CO, 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-Likeness score: 0.784

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Chemical structure download