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Benzeneacetic acid, .alpha.-(2-methyl-1-oxopropoxy-3,3,3-D3)-, methyl ester, [S-(R*,S*)]-
SpectraBase Compound ID KmbmrAxhgJ9
InChI InChI=1S/C13H16O4/c1-9(2)12(14)17-11(13(15)16-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m0/s1/i1D3/t9-,11-
InChIKey SKMZFNNBLCQUMV-MOLIYHDBSA-N
Mol Weight 239.29 g/mol
Molecular Formula C13H132D3O4
Exact Mass 239.123689 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Cs9I6qdf1nl
Name Benzeneacetic acid, .alpha.-(2-methyl-1-oxopropoxy-3,3,3-D3)-, methyl ester, [S-(R*,S*)]-
Alternate Name(s) (S)-(+)-Methyl mandelate (2S)-[3,3,3-trideuterioisobutyrate
CAS Registry Number 119089-60-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H13D3O4
InChI InChI=1S/C13H16O4/c1-9(2)12(14)17-11(13(15)16-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m0/s1/i1D3/t9-,11-
InChIKey SKMZFNNBLCQUMV-MOLIYHDBSA-N
Molecular Weight 239.285 g/mol
SMILES C(O[C@](C(=O)OC)(c1ccccc1)[H])(=O)[C@@](C([2D])([2D])[2D])(C)[H]
SPLASH splash10-00dj-9000000000-806cd7d01ed6e7c25678
Source of Spectrum KC-1988-3205-0
Wiley ID 1238148