2-Methyl-2-propyl-1,3-propanediol(78-26-2) MS
Product Name2-Methyl-2-propyl-1,3-propanediol
CAS78-26-2
Molecular FormulaC7H16O2
Molecular Weight132.2
InChIInChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKey JVZZUPJFERSVRN-UHFFFAOYSA-N
SmilesC(O)C(C)(CCC)CO
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MassMS-NW-4760 2-methyl-2-propyl-1,3-propanediol C7H16O2 (Mass of molecular ion: 132)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.6 18.0 2.5 19.0 1.8 26.0 1.2 27.0 21.9 28.0 2.7 29.0 24.1 30.0 1.3 31.0 36.2 38.0 1.0 39.0 17.0 40.0 2.9 41.0 76.0 42.0 10.7 43.0 58.1 44.0 2.0 45.0 74.5 46.0 1.8 51.0 1.2 53.0 5.6 54.0 2.1 55.0 100.0 56.0 97.6 57.0 33.0 58.0 8.2 59.0 52.7 60.0 2.0 67.0 4.2 68.0 1.6 69.0 17.5 70.0 2.4 71.0 26.3 72.0 5.2 73.0 1.2 81.0 4.2 82.0 2.5 83.0 73.2 84.0 79.7 85.0 8.9 96.0 1.0 100.0 4.2 101.0 22.1 102.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H16 O2 0.046 g : 0.5 ml CDCl3 2-methyl-2-propyl-1,3-propanediol 
Assign. Shift(ppm)
A 3.52 B 3.14 C 1.40 to 1.14 D 0.93 E 0.830
Hz ppm Int.314.88 3.516 848 281.75 3.146 120 118.38 1.322 82 117.19 1.309 176 115.88 1.294 121 113.56 1.268 357 111.25 1.243 81 110.81 1.238 79 108.94 1.217 64 87.44 0.977 84 86.75 0.969 80 86.00 0.961 76 83.19 0.929 174 81.06 0.906 70 77.81 0.869 72 74.31 0.830 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
