Summary

IMPPAT Phytochemical identifier: IMPHY006992

Phytochemical name: 1-Methylhexyl acetate

Synonymous chemical names:
1-methylhexyl acetate, 2-heptanol acetate, 2-heptyl acetate, 2-heptyl-acetate

External chemical identifiers:
CID:80018, SureChEMBL:SCHEMBL1301645

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Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

InChIKey:
VJYWBLDDQZIGJI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: 1.205

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Chemical structure download