Summary

IMPPAT Phytochemical identifier: IMPHY016238

Phytochemical name: 1-Methylpentyl acetate

Synonymous chemical names:
2-hexyl acetate

External chemical identifiers:
CID:110740, SureChEMBL:SCHEMBL181003

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3

InChIKey:
RXTNIJMLAQNTEG-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)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: 1.132

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Chemical structure download