neopentyl glycol(126-30-7) MS
Product Nameneopentyl glycol
CAS126-30-7
Molecular FormulaC5H12O2
Molecular Weight104.15
InChIInChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
InChIKey SLCVBVWXLSEKPL-UHFFFAOYSA-N
SmilesC(O)C(C)(C)CO
-
MassMS-NW-1684 2,2-dimethyl-1,3-propanediol C5H12O2 (Mass of molecular ion: 104)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.0 18.0 1.2 19.0 3.2 27.0 13.9 28.0 5.0 29.0 19.8 31.0 29.8 32.0 1.2 38.0 1.1 39.0 12.6 40.0 2.4 41.0 29.1 42.0 2.1 43.0 29.1 44.0 1.2 45.0 18.4 53.0 3.4 55.0 72.5 56.0 100.0 57.0 12.3 58.0 1.8 59.0 2.7 68.0 1.2 71.0 11.0 72.0 5.5 73.0 63.4 74.0 4.7 86.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H12 O2 0.045 g : 0.5 ml CDCl3 2,2-dimethyl-1,3-propanediol 
Assign. Shift(ppm)
A 3.46 B 0.892
Hz ppm Int.310.25 3.465 604 79.88 0.892 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
