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Ethanethioic acid <S-, [1-methyl-, 1-(4-methyl-, 2-oxocyclohexyl)ethyl]-, cis-> ester
SpectraBase Compound ID BQBYm0pFQqx
InChI InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKey AMXPURQVAMENCC-WCBMZHEXSA-N
Mol Weight 228.35 g/mol
Molecular Formula C12H20O2S
Exact Mass 228.118401 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2OQU8Ns4vDG
Name Ethanethioic acid ester
CAS Registry Number 166022-16-8
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 228.118401056 u
Formula C12H20O2S
InChI InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKey AMXPURQVAMENCC-WCBMZHEXSA-N
Molecular Weight 228.350 g/mol
Number of Peaks 50
RI1 1597
RI2 1275
SMILES C1[C@](CC[C@](C1=O)(C(C)(C)SC(C)=O)[H])(C)[H]
SPLASH splash10-1003-9500000000-74b2d0692fc411bf2e7e
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 Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, cis-
Wiley ID LM_FFNSC3_1737