1,3-Butanediol(107-88-0) MS
Product Name1,3-Butanediol
CAS107-88-0
Molecular FormulaC4H10O2
Molecular Weight90.12
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N
SmilesC(O)CC(O)C
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MassMS-NW-1817 1,3-butanediol C4H10O2 (Mass of molecular ion: 90)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.9 15.0 15.1 17.0 1.0 18.0 4.5 19.0 41.4 26.0 4.4 27.0 29.2 28.0 31.1 29.0 25.1 30.0 1.5 31.0 34.2 37.0 1.0 38.0 1.7 39.0 10.9 40.0 2.6 41.0 13.9 42.0 15.1 43.0 100.0 44.0 21.1 45.0 91.4 46.0 5.2 47.0 2.2 53.0 1.2 54.0 1.2 55.0 4.3 57.0 24.9 58.0 1.3 71.0 2.3 72.0 25.6 73.0 1.5 75.0 7.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H10 O2 0.04 ml : 0.5 ml CDCl3 1,3-butanediol 
Assign. Shift(ppm)
A 4.02 B 3.89 C 3.79 D 1.668 E 1.212 J(A,E)=6.2HZ.
Hz ppm Int.368.88 4.119 52 362.69 4.050 107 356.63 3.983 118 348.31 3.890 548 345.50 3.858 191 344.44 3.846 185 338.56 3.781 239 333.63 3.726 115 332.50 3.713 127 158.06 1.765 126 152.13 1.699 269 146.38 1.635 227 140.63 1.571 68 139.94 1.563 69 111.56 1.246 1000 107.44 1.200 49 105.38 1.177 951
in CDCl3
liquid film
4880 A,200 M,liquid
