3,4-DIETHYLHEXANE(19398-77-7) 1H NMR
Product Name3,4-DIETHYLHEXANE
CAS19398-77-7
Molecular FormulaC10H22
Molecular Weight142.28
InChIInChI=1S/C10H22/c1-5-9(6-2)10(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKey VBZCRMTUDYIWIH-UHFFFAOYSA-N
SmilesCCC(CC)C(CC)CC
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MassMS-IW-2981 3,4-diethylhexane C10H22 (Mass of molecular ion: 142)
Source Temperature: 180 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 8.9 29.0 15.9 39.0 7.1 40.0 1.0 41.0 25.9 42.0 15.5 43.0 88.5 44.0 3.7 53.0 2.9 54.0 1.0 55.0 35.7 56.0 3.2 57.0 50.3 58.0 2.2 67.0 1.3 69.0 3.6 70.0 100.0 71.0 83.1 72.0 4.6 83.0 3.0 84.0 1.5 85.0 1.1 112.0 6.1 113.0 20.3 114.0 1.8 142.0 3.2
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C10 H22 0.04 ml : 0.5 ml CDCl3 3,4-diethylhexane 
Assign. Shift(ppm)
A 0.86 to 1.35 B 1.05
Hz ppm Int.123.88 1.384 45 122.56 1.369 55 118.63 1.325 116 116.13 1.297 131 115.06 1.285 134 113.13 1.264 200 111.63 1.247 249 106.69 1.192 459 101.88 1.138 352 96.13 1.074 85 89.81 1.003 85 89.31 0.998 84 88.44 0.988 87 82.44 0.921 573 77.06 0.861 1000 70.75 0.790 302 69.56 0.777 320 63.63 0.711 45
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1H NMR 399.65 MHz C10 H22 0.03 ml : 0.5 ml CDCl3 3,4-diethylhexane Assign. Shift(ppm)
A 1.27 B 1.19 C 1.15 D 0.858 ASSIGNED BY H-H COSY. J(A,D)=J(B,D)=7.2HZ J(A,B)=13HZ J(A,C)=2HZ J(B,C)=6.5HZ 90MHZ : HSP-03-540
Hz ppm Int.524.90 1.314 38 519.41 1.300 79 517.09 1.294 44 513.43 1.285 68 511.72 1.281 126 506.23 1.267 112 504.15 1.262 110 499.02 1.249 85 496.95 1.244 77 490.48 1.228 92 489.75 1.226 98 483.15 1.209 158 475.95 1.191 152 469.73 1.176 112 464.72 1.163 106 463.01 1.159 130 460.08 1.152 69 458.74 1.148 71 456.67 1.143 86 452.03 1.132 33 451.05 1.129 41 350.59 0.878 543 343.26 0.859 1000 336.06 0.841 679
in CDCl3
liquid film
