Methyl (S)-(+)-3-hydroxybutyrate(53562-86-0) IR1
Product NameMethyl (S)-(+)-3-hydroxybutyrate
CAS53562-86-0
Molecular FormulaC5H10O3
Molecular Weight118.13
InChIInChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
InChIKey LDLDJEAVRNAEBW-BYPYZUCNSA-N
SmilesC(OC)(=O)C[C@@H](O)C
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MassMS-NW-5422 (+)-methyl (S)-3-hydroxybutyrate C5H10O3 (Mass of molecular ion: 118)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 8.0 15.0 21.8 18.0 2.0 19.0 2.6 26.0 1.5 27.0 6.5 28.0 3.5 29.0 17.6 30.0 1.2 31.0 14.7 32.0 4.9 33.0 6.9 39.0 5.6 40.0 1.2 41.0 7.8 42.0 26.9 43.0 100.0 44.0 12.3 45.0 55.2 46.0 1.4 57.0 1.5 58.0 3.8 59.0 10.7 60.0 1.0 61.0 12.2 69.0 6.2 71.0 26.9 72.0 1.1 74.0 50.5 75.0 3.0 85.0 5.0 87.0 16.0 100.0 3.9 103.0 16.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H10 O3 0.04 ml : 0.5 ml CDCl3 (+)-methyl (S)-3-hydroxybutyrate 
Assign. Shift(ppm)
A 4.21 B 3.711 C 3.25 D *1 2.49 E *1 2.43 F 1.234 J(A,F)=6.3HZ. J(A,D)=5.5HZ. J(A,E)=6.8HZ.
Hz ppm Int.386.06 4.311 29 380.63 4.251 33 379.75 4.241 40 379.19 4.234 35 374.25 4.179 40 373.75 4.174 43 372.88 4.164 35 367.50 4.104 33 332.38 3.712 1000 290.56 3.245 47 224.25 2.504 281 218.75 2.443 124 217.44 2.428 126 113.56 1.268 574 107.25 1.198 535
in CDCl3
liquid film
4880 A,200 M,liquid
