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Benzeneacetic acid, .alpha.-(2-methyl-1-oxopropoxy-3-13C)-, methyl ester, [S-(R*,R*)]-
SpectraBase Compound ID 1qlxbAm25PO
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/i1+1/t9-,11-
InChIKey SKMZFNNBLCQUMV-USDJWSTHSA-N
Mol Weight 237.26 g/mol
Molecular Formula C1213CH16O4
Exact Mass 237.108214 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID pBvNVofPgV
Name Benzeneacetic acid, .alpha.-(2-methyl-1-oxopropoxy-3-13C)-, methyl ester, [S-(R*,R*)]-
CAS Registry Number 119089-58-6
Comments Original formula: C12[13C]H16O4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H16O4
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/i1+1/t9-,11-
InChIKey SKMZFNNBLCQUMV-USDJWSTHSA-N
Molecular Weight 237.259 g/mol
SMILES [13CH3][C@](C(O[C@](C(=O)OC)(c1ccccc1)[H])=O)(C)[H]
SPLASH splash10-006x-9000000000-0333bc69d34286b2a405
Source of Spectrum KC-1988-3205-0
Synonyms Methyl mandelate (2S)-[3-¹³C]isobutyrate
Wiley ID 1238147