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3-Benzylthio-3-methylbutanoic acid

View entire compound with spectra: 1 MS (GC)

3-Benzylthio-3-methylbutanoic acid
SpectraBase Compound ID 4hECLjPG0kv
InChI InChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey CNSIRFRXCIWIFU-UHFFFAOYSA-N
Mol Weight 224.32 g/mol
Molecular Formula C12H16O2S
Exact Mass 224.087101 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HEnDxe7rIhM
Name 3-Benzylthio-3-methylbutanoic acid
Alternate Name(s) 3-(benzylthio)-3-methyl-butyric acid 3-Methyl-3-(phenylmethylsulfanyl)butanoic acid 3-Methyl-3-(phenylmethylthio)butanoic acid 3-Benzylsulfanyl-3-methylbutanoic acid
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Formula C12H16O2S
InChI InChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKey CNSIRFRXCIWIFU-UHFFFAOYSA-N
Molecular Weight 224.318 g/mol
SMILES OC(CC(C)(C)SCc1ccccc1)=O
SPLASH splash10-0006-9300000000-c175458a8f659c668b5e
Source of Spectrum KC-1992-1217-11
Wiley ID 776356