Summary

IMPPAT Phytochemical identifier: IMPHY015750

Phytochemical name: 3-Methylbutyl nonanoate

Synonymous chemical names:
isoamyl nonanoate

External chemical identifiers:
CID:522676, ZINC:ZINC000002564122, FDASRS:IY73YYK1JQ, SureChEMBL:SCHEMBL1171845

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Chemical structure information

SMILES:
CCCCCCCCC(=O)OCCC(C)C

InChI:
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

InChIKey:
SHGMLOSSRPFLKG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=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: 0.323

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Chemical structure download