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1,4-Pentanediol, 3-methyl-1-phenyl-, [1S-(1R*,3R*,4S*)]-
SpectraBase Compound ID 7S8fsSE5i12
InChI InChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKey GQCHSLCNWVNREZ-UMNHJUIQSA-N
Mol Weight 194.27 g/mol
Molecular Formula C12H18O2
Exact Mass 194.13068 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Kepien2JMyt
Name 1,4-Pentanediol, 3-methyl-1-phenyl-, [1S-(1R*,3R*,4S*)]-
CAS Registry Number 90026-45-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H18O2
InChI InChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKey GQCHSLCNWVNREZ-UMNHJUIQSA-N
Molecular Weight 194.274 g/mol
SMILES O[C@@](C[C@@]([C@](O)(C)[H])(C)[H])(c1ccccc1)[H]
SPLASH splash10-0adi-6900000000-46b93cc81e1ac8ceac61
Source of Spectrum H-67-299-0
Synonyms (1R,3S,4R)- and (1S,3S,4R)-3-methyl-1-phenyl-1,4-pentanediols (1S,3S,4R)-3-methyl-1-phenyl-1,4-pentanediol
Wiley ID 1190923