Summary

IMPPAT Phytochemical identifier: IMPHY016964

Phytochemical name: Nonan-3-yl acetate

Synonymous chemical names:
3-nonyl acetate

External chemical identifiers:
CID:108518, FDASRS:7J2FQY0W0R, SureChEMBL:SCHEMBL227644, MolPort-039-332-842

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Chemical structure information

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

InChI:
InChI=1S/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3

InChIKey:
GPBFEZPGSQXMPX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)C)))CC

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: 1.513

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Chemical structure download