2,2-DIMETHYL-3-HEXANOL(4209-90-9) IR1
Product Name2,2-DIMETHYL-3-HEXANOL
CAS4209-90-9
Molecular FormulaC8H18O
Molecular Weight130.23
InChIInChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey PFHLGQKVKALLMD-UHFFFAOYSA-N
SmilesCC(C)(C)C(O)CCC
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MassMS-NW-7064 2,2-dimethyl-3-hexanol C8H18O (Mass of molecular ion: 130)
Source Temperature: 270 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.4 18.0 1.8 27.0 12.8 28.0 3.8 29.0 20.1 31.0 9.6 39.0 8.9 40.0 1.5 41.0 37.6 42.0 3.3 43.0 41.3 44.0 3.0 45.0 15.7 53.0 2.3 55.0 100.0 56.0 21.7 57.0 54.4 58.0 2.9 59.0 6.2 67.0 1.5 69.0 14.6 70.0 3.3 71.0 16.2 72.0 24.3 73.0 58.4 74.0 2.9 83.0 3.3 85.0 1.4 87.0 29.6 88.0 1.9 97.0 3.9 114.0 1.0 115.0 2.4 126.0 1.1 128.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 O 0.05 ml : 0.5 ml CDCl3 2,2-dimethyl-3-hexanol 
Assign. Shift(ppm)
A 3.198 B 2.6 C *1 1.59 D *2 1.47 E *1 1.31 F *2 1.26 G 0.936 J 0.892 ASSIGNED BY C-H COSY.
Hz ppm Int.1284.55 3.215 50 1282.71 3.210 44 1274.29 3.189 58 1272.58 3.185 46 636.23 1.592 37 514.04 1.287 32 381.59 0.955 147 374.39 0.937 270 371.70 0.931 44 367.19 0.919 151 356.45 0.892 1000
in CDCl3
liquid film
