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Octanoic acid, hexyl ester
SpectraBase Compound ID 9GpNIdFPg68
InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N
Mol Weight 228.38 g/mol
Molecular Formula C14H28O2
Exact Mass 228.20893 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GijunDm1jHh
Name Octanoate
Source of Sample SAFC Cat.no. W257508
CAS Registry Number 1117-55-1
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 228.208930140 u
Formula C14H28O2
InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N
Molecular Weight 228.376 g/mol
Number of Peaks 50
RI1 1583
RI2 1261
RI3 1212
RI4 1170
SMILES C(CCCCC(OCCCCCC)=O)CC
SPLASH splash10-0a5c-9200000000-80ebd02274fd75222f15
Sample Comments RI1: measured on SLB-5ms (Hydro) RI2: measured on SLB-5ms (FAMEs) RI3: measured on Supelcowax-10 (FAMEs) RI4: measured on Supelcowax-10 (FAEEs) RI5: measured on Equity-1 (Hydro)
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Synonyms Octanoic acid, hexyl ester
Wiley ID LM_FFNSC3_230