Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000987

Phytochemical name: Octyl acetate

Synonymous chemical names:
acetic acid octyl ester, n-octyl acetate, octyl acetate, octylacetate, 1-octyl acetate, Octyl acetate, octyl-acetate

External chemical identifiers:
CID:CID_8164, ChEMBL:CHEMBL2228456, ChEBI:CHEBI:87495, ZINC:ZINC000001694404, FDASRS:X0FN2J413S, SureChEMBL:SCHEMBL1500, MolPort-003-959-095

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)C

InChI:
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3

InChIKey:
YLYBTZIQSIBWLI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)C

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP005170

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.622

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Chemical structure download