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(3R*,4S*)-3-Methyl-2-phenylthio-4-heptanol acetate

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(3R*,4S*)-3-Methyl-2-phenylthio-4-heptanol acetate
SpectraBase Compound ID FA7aefvmTmj
InChI InChI=1S/C16H24O2S/c1-5-9-16(18-14(4)17)12(2)13(3)19-15-10-7-6-8-11-15/h6-8,10-13,16H,5,9H2,1-4H3/t12-,13?,16-/m0/s1
InChIKey KPLXXGMFYXLGSP-BSBHGOPBSA-N
Mol Weight 280.43 g/mol
Molecular Formula C16H24O2S
Exact Mass 280.149701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5feDAxfL0D7
Name (3R*,4S*)-3-Methyl-2-phenylthio-4-heptanol acetate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 280.149701185 u
Formula C16H24O2S
InChI InChI=1S/C16H24O2S/c1-5-9-16(18-14(4)17)12(2)13(3)19-15-10-7-6-8-11-15/h6-8,10-13,16H,5,9H2,1-4H3/t12-,13?,16-/m0/s1
InChIKey KPLXXGMFYXLGSP-BSBHGOPBSA-N
SMILES [C@@](C(SC1=CC=CC=C1)C)([C@@](OC(=O)C)(CCC)[H])(C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.827755