1,1-DIMETHYLCYCLOHEXANE(590-66-9) MS
Product Name1,1-DIMETHYLCYCLOHEXANE
CAS590-66-9
Molecular FormulaC8H16
Molecular Weight112.21
InChIInChI=1S/C8H16/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3
InChIKey QEGNUYASOUJEHD-UHFFFAOYSA-N
SmilesC1(C)(C)CCCCC1
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MassMS-NW-5331 1,1-dimethylcyclohexane C8H16 (Mass of molecular ion: 112)
Source Temperature: 270 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 9.0 28.0 1.6 29.0 8.3 39.0 11.2 40.0 2.2 41.0 35.1 42.0 5.3 43.0 12.1 51.0 1.4 53.0 4.3 54.0 1.5 55.0 72.0 56.0 40.9 57.0 13.2 67.0 3.8 68.0 5.5 69.0 49.3 70.0 11.5 81.0 1.4 83.0 3.3 84.0 5.4 96.0 4.8 97.0 100.0 98.0 8.0 112.0 4.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H16 0.04 ml : 0.5 ml CDCl3 1,1-dimethylcyclohexane 
Assign. Shift(ppm)
A 1.43 B 1.36 C 1.220 D 0.876
Hz ppm Int.577.88 1.446 50 573.24 1.435 102 567.87 1.421 96 562.26 1.407 66 560.91 1.404 58 551.27 1.380 41 549.68 1.376 41 546.39 1.368 55 541.26 1.355 55 493.77 1.236 103 487.79 1.221 127 481.81 1.206 119 350.22 0.877 1000 336.91 0.844 33 331.91 0.831 21
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1H NMR 89.56 MHz C8 H16 0.04 ml : 0.5 ml CDCl3 1,1-dimethylcyclohexane Assign. Shift(ppm)
A 1.59 to 1.04 B 0.876
Hz ppm Int.123.31 1.377 131 118.56 1.324 41 117.31 1.310 39 113.13 1.264 72 111.31 1.243 67 110.06 1.229 64 108.69 1.214 60 104.88 1.172 28 103.63 1.158 29 78.50 0.877 1000
in CDCl3
liquid film
