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Threo-9,10-dihydroxyoctadecanoic acid, methyl ester

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

Threo-9,10-dihydroxyoctadecanoic acid, methyl ester
SpectraBase Compound ID Gx1psFx9ocG
InChI InChI=1S/2C19H38O4/c2*1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h2*17-18,20-21H,3-16H2,1-2H3/t2*17-,18+/m10/s1
InChIKey MGFXZEXOKRFONY-QVUSPSOHSA-N
Mol Weight 661.0 g/mol
Molecular Formula C38H76O8
Exact Mass 660.554019 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5VpIvYokSBi
Name Threo-9,10-dihydroxyoctadecanoic acid, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 660.554019399 u
Formula C38H76O8
InChI InChI=1S/2C19H38O4/c2*1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h2*17-18,20-21H,3-16H2,1-2H3/t2*17-,18+/m10/s1
InChIKey MGFXZEXOKRFONY-QVUSPSOHSA-N
Molecular Weight 661.018 g/mol
Nominal Mass 660 u
SMILES O[C@@]([C@](CCCCCCCC(OC)=O)(O)[H])(CCCCCCCC)[H].O[C@]([C@@](CCCCCCCC(OC)=O)(O)[H])(CCCCCCCC)[H]