Summary

IMPPAT Phytochemical identifier: IMPHY015282

Phytochemical name: 2-Methylheptyl propanoate

Synonymous chemical names:
2-methylheptyl propanoate

External chemical identifiers:
CID:6428912, SureChEMBL:SCHEMBL6295939

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Chemical structure information

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

InChI:
InChI=1S/C11H22O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h10H,4-9H2,1-3H3

InChIKey:
USOFNPBSEVMXHD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CC)))))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: 0.916

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Chemical structure download