2-METHYL-1,3-PROPANEDIOL(2163-42-0) Raman
Product Name2-METHYL-1,3-PROPANEDIOL
CAS2163-42-0
Molecular FormulaC4H10O2
Molecular Weight90.12
InChIInChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
InChIKey QWGRWMMWNDWRQN-UHFFFAOYSA-N
SmilesC(O)C(C)CO
-
MassMS-IW-5088 2-methyl-1,3-propanediol C4H10O2 (Mass of molecular ion: 90)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.6 17.0 1.9 18.0 9.4 19.0 2.3 26.0 2.7 27.0 18.2 28.0 8.6 29.0 22.0 30.0 5.6 31.0 72.5 32.0 1.9 33.0 1.0 37.0 1.8 38.0 3.1 39.0 24.4 40.0 9.8 41.0 75.2 42.0 100.0 43.0 46.2 44.0 9.1 45.0 3.9 47.0 2.6 49.0 23.4 50.0 1.1 51.0 1.0 53.0 2.8 54.0 7.0 55.0 4.9 57.0 67.8 58.0 4.8 59.0 17.8 60.0 7.2 70.0 2.3 71.0 6.5 72.0 29.2 73.0 2.3
400 MHz in CDCl3
-
1H NMR 399.65 MHz C4 H10 O2 0.05 ml : 0.5 ml CDCl3 2-methyl-1,3-propanediol 
Assign. Shift(ppm)
A 4.47 B *1 3.58 C *1 3.55 D 1.858 E 0.869
Hz ppm Int.1791.75 4.484 200 1786.62 4.471 449 1781.49 4.458 233 1445.31 3.617 64 1440.19 3.604 124 1434.57 3.590 236 1429.32 3.577 345 1425.42 3.567 285 1424.32 3.564 291 1420.78 3.556 242 1418.70 3.550 240 1413.82 3.538 246 1410.16 3.529 99 1407.96 3.523 100 1403.08 3.511 82 754.27 1.888 57 752.44 1.883 66 747.31 1.870 111 745.48 1.866 80 742.07 1.857 74 740.36 1.853 117 738.53 1.848 57 735.23 1.840 65 733.40 1.836 66 728.15 1.822 31 351.07 0.879 953 344.12 0.862 1000
in CDCl3
liquid film
