3,5,5-Trimethyl-1-hexanol(3452-97-9) MS
Product Name3,5,5-Trimethyl-1-hexanol
CAS3452-97-9
Molecular FormulaC9H20O
Molecular Weight144.25
InChIInChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChIKey BODRLKRKPXBDBN-UHFFFAOYSA-N
SmilesC(O)CC(C)CC(C)(C)C
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MassMS-NW-5394 3,5,5-trimethyl-1-hexanol C9H20O (Mass of molecular ion: 144)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 6.6 28.0 1.5 29.0 14.2 31.0 6.3 39.0 6.5 40.0 1.3 41.0 31.7 42.0 5.2 43.0 18.1 45.0 1.6 53.0 1.7 55.0 20.5 56.0 29.9 57.0 100.0 58.0 4.9 67.0 1.1 68.0 1.0 69.0 28.9 70.0 9.1 71.0 7.3 83.0 6.8 84.0 1.1 85.0 3.0 86.0 1.6 87.0 7.4 98.0 1.1 111.0 6.1 129.0 4.1
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C9 H20 O 0.04 ml : 0.5 ml CDCl3 3,5,5-trimethyl-1-hexanol 
Assign. Shift(ppm)
A 3.66 B 1.78 to 1.05 C 1.41 D 0.91 E 0.900
Hz ppm Int.334.56 3.736 38 327.81 3.661 62 321.19 3.587 36 140.75 1.572 23 134.19 1.499 32 126.19 1.409 230 107.88 1.205 27 104.25 1.165 30 103.63 1.158 34 97.81 1.093 23 87.38 0.976 87 82.44 0.921 31 80.56 0.900 1000
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1H NMR 399.65 MHz C9 H20 O 0.05 ml : 0.5 ml CDCl3 3,5,5-trimethyl-1-hexanol Assign. Shift(ppm)
A 3.64 B 2.27 C *1 1.63 D *1 1.58 E 1.41 F *2 1.226 G *2 1.079 J 0.937 K 0.899 J(E,F)=3.4HZ. J(E,G)=6.2HZ. J(F,G)=13.9HZ. J(E,J)=6.6HZ. J(A,B)=4.1HZ.
Hz ppm Int.1455.32 3.642 45 1451.42 3.632 47 905.15 2.265 48 641.85 1.607 31 638.79 1.599 42 632.93 1.584 34 626.10 1.567 40 570.19 1.427 36 563.96 1.412 40 563.11 1.410 31 499.88 1.251 37 496.46 1.243 36 485.96 1.216 58 482.54 1.208 56 439.94 1.101 62 433.72 1.086 56 426.03 1.067 42 419.80 1.051 44 377.81 0.946 287 371.22 0.929 282 368.65 0.923 42 359.25 0.899 1000
in CDCl3
liquid film
4880 A,200 M,liquid
