Summary

IMPPAT Phytochemical identifier: IMPHY017755

Phytochemical name: 1,3-Dimethylbutyl acetate

Synonymous chemical names:
4-methylpent-2-yl-acetate

External chemical identifiers:
CID:7959, FDASRS:IP9ZB28RWN, SureChEMBL:SCHEMBL766233

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3

InChIKey:
CPIVYSAVIPTCCX-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C)))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: 0.753

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Chemical structure download