1,2-Octanediol(1117-86-8) 13C NMR
Product Name1,2-Octanediol
CAS1117-86-8
Molecular FormulaC8H18O2
Molecular Weight146.23
InChIInChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChIKey AEIJTFQOBWATKX-UHFFFAOYSA-N
SmilesC(O)C(O)CCCCCC
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MassMS-IW-6303 1,2-octanediol C8H18O2 (Mass of molecular ion: 146)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.6 18.0 4.2 27.0 7.7 28.0 2.7 29.0 13.0 31.0 7.0 39.0 5.3 41.0 23.3 42.0 5.7 43.0 40.9 44.0 7.3 45.0 3.7 53.0 1.7 54.0 1.9 55.0 100.0 56.0 10.2 57.0 12.0 58.0 3.0 59.0 2.6 60.0 2.5 61.0 14.8 67.0 4.2 68.0 3.8 69.0 25.3 70.0 4.1 71.0 3.7 72.0 1.2 73.0 1.3 81.0 4.5 82.0 2.2 83.0 1.1 84.0 2.7 85.0 2.4 87.0 1.2 89.0 2.3 95.0 1.6 96.0 1.9 97.0 89.5 98.0 7.0 110.0 1.2 111.0 1.3 113.0 1.9 114.0 2.8 115.0 37.6 116.0 3.1 117.0 8.6 129.0 1.0 145.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 O2 0.042 g : 0.5 ml CDCl3 1,2-octanediol 
Assign. Shift(ppm)
A 3.67 B *1 3.643 C *1 3.406 D 1.412 E 1.28 F 0.883
Hz ppm Int.1466.55 3.670 142 1451.17 3.632 172 1448.49 3.625 140 1439.82 3.603 181 1437.13 3.596 153 1369.87 3.428 176 1361.94 3.408 161 1358.52 3.400 146 1350.71 3.380 120 564.45 1.413 278 512.57 1.283 620 359.62 0.900 292 352.91 0.884 1000 345.83 0.866 330
in CDCl3
liquid film
4880 A,200 M,liquid
