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Heptanoic acid, butyl ester
SpectraBase Compound ID EhOnhkJ4iBp
InChI InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChIKey YPQSPODHFDGVAC-UHFFFAOYSA-N
Mol Weight 186.29 g/mol
Molecular Formula C11H22O2
Exact Mass 186.16198 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HXUj4bZ7E3m
Name Heptanoate
Source of Sample SAFC Cat.no. W219908
CAS Registry Number 5454-28-4
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 186.161979946 u
Formula C11H22O2
InChI InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
InChIKey YPQSPODHFDGVAC-UHFFFAOYSA-N
Molecular Weight 186.295 g/mol
Number of Peaks 50
RI1 1292
RI2 970
RI3 920
RI4 878
RI5 1277
SMILES C(OCCCC)(=O)CCCCCC
SPLASH splash10-0btc-9200000000-2b0ef4285098d8b12fa0
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 Heptanoic acid, butyl ester
Wiley ID LM_FFNSC3_32