3-Cyclohexene-1-carboxaldehyde(100-50-5) MS
Product Name3-Cyclohexene-1-carboxaldehyde
CAS100-50-5
Molecular FormulaC7H10O
Molecular Weight110.15
InChIInChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
InChIKey DCFDVJPDXYGCOK-UHFFFAOYSA-N
SmilesC1(C=O)CCC=CC1
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MassMS-NW-3009 1,2,3,6-tetrahydrobenzaldehyde C7H10O (Mass of molecular ion: 110)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.2 26.0 3.0 27.0 23.8 28.0 2.9 29.0 5.7 31.0 1.5 37.0 1.5 38.0 3.1 39.0 32.3 40.0 4.3 41.0 44.6 42.0 2.4 43.0 2.1 50.0 5.8 51.0 10.9 52.0 5.3 53.0 41.6 54.0 33.7 55.0 12.1 56.0 1.1 57.0 1.5 63.0 1.6 65.0 7.7 66.0 17.0 67.0 32.7 68.0 6.7 69.0 4.6 77.0 23.5 78.0 16.9 79.0 100.0 80.0 13.7 81.0 76.7 82.0 9.9 83.0 2.3 91.0 19.6 92.0 31.0 93.0 4.1 95.0 24.4 96.0 1.6 109.0 7.2 110.0 71.3 111.0 5.8
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C7 H10 O 0.04 ml : 0.5 ml CDCl3 1,2,3,6-tetrahydrobenzaldehyde 
Assign. Shift(ppm)
A 9.698 B 5.71 C 2.52 D 2.34 to 2.02 E *1 2.00 F *1 1.67 400MHZ : HSP-41-016
Hz ppm Int.869.06 9.704 821 868.06 9.693 687 512.56 5.724 489 510.94 5.706 1000 510.00 5.695 462 509.44 5.689 525 508.56 5.679 194 231.25 2.583 73 230.06 2.569 81 229.50 2.563 103 228.25 2.549 96 226.50 2.530 90 225.38 2.517 80 223.06 2.491 113 222.69 2.487 99 221.88 2.478 115 221.00 2.468 88 220.00 2.457 71 218.13 2.436 64 217.44 2.428 87 216.19 2.414 94 215.75 2.410 87 215.13 2.403 85 215.00 2.401 85 214.19 2.392 93 213.44 2.384 77 212.63 2.375 62 208.00 2.323 78 206.38 2.305 120 205.25 2.292 185 203.94 2.278 318 202.88 2.266 395 202.25 2.259 351 201.81 2.254 308 201.38 2.249 284 199.69 2.230 203 198.44 2.216 197 197.94 2.211 256 197.44 2.205 249 196.25 2.192 371 195.88 2.188 391 194.63 2.174 259 193.25 2.158 320 192.25 2.147 207 191.69 2.141 258 191.13 2.135 227 190.44 2.127 201 189.50 2.116 247 188.56 2.106 281 187.94 2.099 313 186.88 2.087 440 186.13 2.079 491 185.06 2.067 420 183.94 2.054 326 182.56 2.039 139 181.50 2.027 114 180.75 2.019 105 180.00 2.010 149 179.63 2.006 168 179.00 1.999 171 178.00 1.988 131 176.94 1.976 114 176.56 1.972 142 176.06 1.966 152 175.63 1.962 168 174.63 1.950 132 173.75 1.941 131 173.31 1.936 109 172.56 1.927 140 171.94 1.920 144 170.63 1.906 93 169.50 1.893 101 169.25 1.890 101 167.00 1.865 96 166.44 1.859 85 160.13 1.788 61 158.88 1.775 127 157.44 1.758 63 153.00 1.709 90 151.06 1.687 92 149.75 1.673 100 149.44 1.669 99 149.00 1.664 71 145.94 1.630 64 142.56 1.592 61
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1H NMR 399.65 MHz C7 H10 O 0.04 ml : 0.5 ml CDCl3 1,2,3,6-tetrahydrobenzaldehyde Assign. Shift(ppm)
A 9.699 B 5.70 C 2.519 D 2.23 E 2.11 F *1 1.999 G *1 1.667 ASSIGNED BY H-H COSY. J(A,C)=1.2HZ.
Hz ppm Int.3877.11 9.702 689 3876.04 9.699 627 2292.63 5.737 32 2281.80 5.710 542 2280.12 5.706 1000 2278.59 5.702 457 2268.22 5.676 37 2267.30 5.674 44 1021.58 2.557 49 1020.36 2.554 50 1018.22 2.548 54 1017.00 2.545 53 1014.56 2.539 106 1013.34 2.536 109 1011.35 2.531 126 1010.28 2.528 126 1008.30 2.523 69 1007.39 2.521 100 1006.32 2.519 70 1004.49 2.514 149 1003.27 2.511 146 1001.28 2.506 111 1000.06 2.503 103 997.47 2.496 71 996.25 2.493 70 994.26 2.488 68 993.04 2.485 69 899.81 2.252 130 898.44 2.249 136 896.76 2.244 302 895.84 2.242 290 894.32 2.238 223 892.79 2.234 220 889.74 2.227 264 888.52 2.224 265 885.77 2.217 129 852.51 2.134 64 850.37 2.128 114 848.24 2.123 159 846.71 2.119 148 845.03 2.115 201 843.66 2.111 226 842.90 2.110 228 841.67 2.107 196 839.84 2.102 182 838.78 2.099 257 836.64 2.094 159 834.66 2.089 129 833.44 2.086 125 831.76 2.082 67 830.54 2.079 61 811.92 2.032 78 808.56 2.024 79 806.73 2.019 102 803.38 2.011 102 801.54 2.006 48 798.80 1.999 93 795.75 1.992 83 793.76 1.987 125 790.41 1.978 125 788.57 1.974 58 785.06 1.965 54 684.20 1.712 102 677.64 1.696 108 676.42 1.693 113 674.29 1.688 105 671.23 1.680 100 669.71 1.676 101 667.72 1.671 104 666.50 1.668 109 664.67 1.664 93 663.45 1.661 94 661.32 1.655 95 659.79 1.651 93 656.74 1.644 81 654.75 1.639 85 653.53 1.636 89 646.82 1.619 76
liquid film
4880 A,200 M,liquid
