Summary

IMPPAT Phytochemical identifier: IMPHY016268

Phytochemical name: 2-Methylbutyl heptanoate

Synonymous chemical names:
2-methylbutyl heptanoate, 2-methylbutyl heptanoate2

External chemical identifiers:
CID:537697, SureChEMBL:SCHEMBL17240694

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Chemical structure information

SMILES:
CCCCCCC(=O)OCC(CC)C

InChI:
InChI=1S/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3

InChIKey:
NEYFHTHRJVQMPA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OCCCC))C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.629

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Chemical structure download