Trimethylolpropane(77-99-6) MS
Product NameTrimethylolpropane
CAS77-99-6
Molecular FormulaC6H14O3
Molecular Weight134.17
InChIInChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
InChIKey ZJCCRDAZUWHFQH-UHFFFAOYSA-N
SmilesC(O)C(CC)(CO)CO
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MassMS-NW-0219 2-ethyl-2-hydroxymethyl-1,3-propanediol C6H14O3 (Mass of molecular ion: 134)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
15.0 2.1 19.0 6.3 26.0 1.0 27.0 17.2 28.0 3.4 29.0 42.5 30.0 1.1 31.0 33.5 39.0 15.5 40.0 3.2 41.0 43.0 42.0 5.7 43.0 23.7 44.0 14.6 45.0 6.4 47.0 2.4 51.0 1.0 53.0 7.1 54.0 2.1 55.0 33.8 56.0 5.0 57.0 100.0 58.0 8.7 59.0 1.4 61.0 2.3 65.0 1.3 67.0 9.4 68.0 14.5 69.0 8.5 70.0 11.2 71.0 22.2 72.0 1.7 73.0 2.3 81.0 1.1 83.0 5.5 84.0 1.2 85.0 7.4 86.0 51.2 87.0 3.3 98.0 1.4 99.0 1.2 117.0 1.3 135.0 2.7
90 MHz in D2O
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1H NMR 89.56 MHz C6 H14 O3 0.044 g : 0.5 ml D2O 2-ethyl-2-hydroxymethyl-1,3-propanediol 
Assign. Shift(ppm)
B 3.507 C 1.31 D 0.86 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.314.19 3.509 1000 122.75 1.371 56 117.25 1.310 29 114.88 1.283 87 108.81 1.215 38 107.38 1.199 37 83.44 0.932 102 76.63 0.856 176 68.69 0.767 47
in D2O
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
