1,8-Octanediol(629-41-4) MS
Product Name1,8-Octanediol
CAS629-41-4
Molecular FormulaC8H18O2
Molecular Weight146.23
InChIInChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKey OEIJHBUUFURJLI-UHFFFAOYSA-N
SmilesC(O)CCCCCCCO
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MassMS-NW-4656 1,8-octanediol C8H18O2 (Mass of molecular ion: 146)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.5 18.0 3.8 19.0 1.5 26.0 1.1 27.0 18.7 28.0 6.0 29.0 23.1 31.0 52.4 39.0 15.3 40.0 3.7 41.0 76.4 42.0 32.4 43.0 35.9 44.0 14.3 45.0 8.8 49.0 1.0 51.0 1.2 53.0 7.8 54.0 52.7 55.0 100.0 56.0 36.1 57.0 30.9 58.0 4.6 59.0 1.7 65.0 1.1 66.0 4.7 67.0 87.8 68.0 77.4 69.0 41.9 70.0 25.1 71.0 13.2 72.0 4.4 73.0 3.1 77.0 1.0 79.0 3.0 80.0 1.7 81.0 35.0 82.0 68.8 83.0 10.7 84.0 2.6 85.0 12.4 86.0 1.3 93.0 1.1 95.0 12.0 96.0 1.4 97.0 1.4 98.0 9.3 99.0 2.0 109.0 1.6 110.0 1.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 O2 0.049 g : 0.5 ml CDCl3 1,8-octanediol 
Assign. Shift(ppm)
A 3.632 B 1.68 C 1.563 D 1.36 E 1.34
Hz ppm Int.1458.13 3.649 513 1451.54 3.633 990 1444.95 3.616 507 671.63 1.681 205 639.16 1.600 69 638.43 1.598 69 632.32 1.583 206 631.84 1.581 205 625.12 1.565 321 618.29 1.548 265 614.01 1.537 71 611.57 1.531 99 561.04 1.404 38 558.96 1.399 51 558.72 1.399 51 558.47 1.398 51 550.17 1.377 174 548.46 1.373 175 545.04 1.364 233 534.42 1.338 935 533.57 1.336 1000 526.49 1.318 102 519.04 1.299 38 518.31 1.297 35 517.33 1.295 32 516.85 1.294 30 516.60 1.293 30
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1H NMR 89.56 MHz C8 H18 O2 0.05 g : 0.5 ml CDCl3 1,8-octanediol Assign. Shift(ppm)
A 3.613 B 2.79 C 1.56 D 1.34
Hz ppm Int.327.94 3.662 209 325.56 3.636 170 321.81 3.594 518 315.56 3.524 291 308.13 3.441 33 307.25 3.431 30 250.19 2.794 403 152.06 1.698 36 144.50 1.614 134 143.56 1.603 132 143.19 1.599 133 138.19 1.543 240 138.06 1.542 240 131.69 1.471 239 118.94 1.329 1000 105.81 1.182 56 105.13 1.174 53 104.50 1.167 49 103.19 1.153 41
in CDCl3
KBr disc
nujol mull
