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2,5-Hexanediol, 4-methyl-2-phenyl-, [2S-(2R*,4R*,5S*)]-
SpectraBase Compound ID JRdbgQ3ddE3
InChI InChI=1S/C13H20O2/c1-10(11(2)14)9-13(3,15)12-7-5-4-6-8-12/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11+,13-/m0/s1
InChIKey JIRKXSQMPNHASA-LOWVWBTDSA-N
Mol Weight 208.3 g/mol
Molecular Formula C13H20O2
Exact Mass 208.14633 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B18gZeVCxma
Name 2,5-Hexanediol, 4-methyl-2-phenyl-, [2S-(2R*,4R*,5S*)]-
CAS Registry Number 89968-82-1
Comments Edited after expert review for air contamination - Original record with SpectrumID 1207088 moved to the Legacy library
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H20O2
InChI InChI=1S/C13H20O2/c1-10(11(2)14)9-13(3,15)12-7-5-4-6-8-12/h4-8,10-11,14-15H,9H2,1-3H3/t10-,11+,13-/m0/s1
InChIKey JIRKXSQMPNHASA-LOWVWBTDSA-N
Molecular Weight 208.301 g/mol
SMILES O[C@@]([C@](C[C@@](c1ccccc1)(O)C)(C)[H])(C)[H]
SPLASH splash10-00dl-3900000000-eaabf27f1c3e78d59aa9
Source of Spectrum H-67-299-0
Synonyms (2R,4S,5R)- and (2S,4S,5R)-4-methyl-2-phenyl-2,5-hexanediols (2S,4S,5R)-4-methyl-2-phenyl-2,5-hexanediol
Wiley ID 1820998