1,3-Propanediol(504-63-2) MS
Product Name1,3-Propanediol
CAS504-63-2
Molecular FormulaC3H8O2
Molecular Weight76.09
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey YPFDHNVEDLHUCE-UHFFFAOYSA-N
SmilesC(O)CCO
-
MassMS-NW-1699 1,3-propanediol C3H8O2 (Mass of molecular ion: 76)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.2 15.0 4.0 17.0 1.1 18.0 5.3 19.0 13.9 26.0 6.9 27.0 26.4 28.0 100.0 29.0 26.4 30.0 16.0 31.0 73.7 32.0 1.3 38.0 1.1 39.0 4.5 40.0 3.8 41.0 4.9 42.0 3.8 43.0 16.8 44.0 4.1 45.0 20.8 46.0 13.1 47.0 3.9 49.0 1.1 55.0 2.6 56.0 1.7 57.0 62.7 58.0 80.1 59.0 4.1 87.0 2.3
90 MHz in CDCl3
-
1H NMR 89.56 MHz C3 H8 O2 0.04 ml : 0.5 ml CDCl3 1,3-propanediol 
Assign. Shift(ppm)
A 3.833 B 2.75 C 1.81
Hz ppm Int.349.19 3.899 718 343.63 3.837 1000 337.75 3.772 842 246.25 2.750 602 173.38 1.936 94 167.38 1.869 259 162.75 1.818 153 161.88 1.808 362 155.75 1.740 206 150.63 1.682 85
in CDCl3
liquid film
4880 A,200 M,liquid
