2-ETHYL-2-METHYL-1,3-PROPANEDIOL(77-84-9) IR1
Product Name2-ETHYL-2-METHYL-1,3-PROPANEDIOL
CAS77-84-9
Molecular FormulaC6H14O2
Molecular Weight118.17
InChIInChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3
InChIKey VNAWKNVDKFZFSU-UHFFFAOYSA-N
SmilesC(O)C(CC)(C)CO
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MassMS-NW-6589 2-ethyl-2-methyl-1,3-propanediol C6H14O2 (Mass of molecular ion: 118)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.3 17.0 1.3 18.0 6.3 19.0 1.7 26.0 1.2 27.0 14.7 28.0 2.3 29.0 19.9 30.0 1.7 31.0 22.6 39.0 12.0 40.0 1.9 41.0 50.6 42.0 11.0 43.0 35.5 44.0 1.3 45.0 100.0 46.0 2.4 51.0 1.2 53.0 4.5 54.0 1.9 55.0 29.2 56.0 3.0 57.0 12.0 58.0 7.7 59.0 3.9 67.0 5.3 68.0 1.6 69.0 28.6 70.0 88.5 71.0 20.0 72.0 3.9 82.0 2.1 85.0 2.5 86.0 4.2 87.0 22.4 88.0 1.7 100.0 1.3
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H14 O2 0.041 g : 0.5 ml CDCl3 2-ethyl-2-methyl-1,3-propanediol 
Assign. Shift(ppm)
A 3.54 B 3.49 C 1.343 D 0.862 E 0.794 90MHZ:HSP-03-403
Hz ppm Int.1415.65 3.543 233 1404.54 3.515 138 1396.24 3.494 171 1385.50 3.467 59 548.71 1.373 67 541.02 1.354 219 533.45 1.335 234 525.88 1.316 84 351.68 0.880 303 344.24 0.862 588 336.55 0.843 256 317.26 0.794 1000
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1H NMR 89.56 MHz C6 H14 O2 0.041 g : 0.5 ml CDCl3 2-ethyl-2-methyl-1,3-propanediol Assign. Shift(ppm)
A 3.498 B 3.46 C 1.33 D 0.860 E 0.796
Hz ppm Int.313.38 3.500 752 309.75 3.459 529 125.00 1.396 74 124.31 1.389 71 119.63 1.336 30 118.56 1.324 37 117.13 1.308 128 111.19 1.242 48 109.75 1.226 50 84.81 0.947 86 83.94 0.938 149 77.13 0.862 349 75.06 0.839 62 73.81 0.825 34 73.13 0.817 31 71.31 0.797 1000 69.25 0.774 107 67.56 0.755 50
in CDCl3
KBr disc
liquid film
nujol mull
