Cyclobutanecarboxylic acid(3721-95-7) MS
Product NameCyclobutanecarboxylic acid
CAS3721-95-7
Molecular FormulaC5H8O2
Molecular Weight100.12
InChIInChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
InChIKey TXWOGHSRPAYOML-UHFFFAOYSA-N
SmilesC1(C(O)=O)CCC1
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MassMS-NW-2967 cyclobutanecarboxylic acid C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 18.0 2.5 26.0 14.9 27.0 49.4 28.0 47.3 29.0 31.9 31.0 1.6 37.0 1.4 38.0 2.0 39.0 20.4 40.0 2.1 41.0 17.4 42.0 1.8 43.0 16.9 44.0 14.3 45.0 14.9 50.0 3.3 51.0 3.5 52.0 1.3 53.0 11.7 54.0 22.8 55.0 100.0 56.0 21.6 57.0 7.2 58.0 15.5 60.0 2.5 71.0 3.9 72.0 22.5 73.0 50.2 74.0 1.9 81.0 2.4 82.0 18.3 83.0 3.9 85.0 5.4 99.0 11.0 100.0 18.4 101.0 1.1
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C5 H8 O2 0.04 ml : 0.5 ml CDCl3 cyclobutanecarboxylic acid 
Assign. Shift(ppm)
A 11.59 B 3.17 C 2.60 to 1.74
Hz ppm Int.1047.52 11.697 57 1046.24 11.683 72 1037.52 11.585 636 1030.00 11.501 72 1029.41 11.495 61 296.00 3.306 109 294.54 3.289 105 293.77 3.281 163 293.18 3.274 213 288.22 3.219 91 285.74 3.191 436 284.72 3.180 261 283.09 3.161 84 279.25 3.119 132 278.31 3.108 121 276.86 3.092 581 268.91 3.003 230 222.51 2.485 66 221.40 2.473 165 220.20 2.459 119 218.84 2.444 184 217.72 2.431 194 216.53 2.418 103 215.42 2.406 122 214.99 2.401 114 214.05 2.391 268 213.02 2.379 479 211.57 2.363 433 209.86 2.344 545 209.18 2.336 468 208.24 2.326 446 207.56 2.318 556 206.62 2.308 607 205.25 2.292 384 202.86 2.266 1000 201.23 2.247 915 199.61 2.229 454 198.75 2.220 451 198.41 2.216 465 197.81 2.209 441 197.30 2.203 426 195.08 2.179 719 194.57 2.173 688 193.97 2.166 883 193.03 2.156 503 191.92 2.143 198 188.76 2.108 323 187.13 2.090 415 185.85 2.076 269 183.20 2.046 421 181.92 2.032 531 180.04 2.011 262 177.48 1.982 286 175.60 1.961 333 174.91 1.953 486 173.89 1.942 204 173.12 1.934 181 171.75 1.918 320 169.79 1.896 99 168.08 1.877 235 167.57 1.872 225 166.63 1.861 91 166.03 1.854 102 165.43 1.848 129 163.98 1.831 128 161.58 1.805 57 160.47 1.792 90 156.97 1.753 61
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1H NMR 399.65 MHz C5 H8 O2 0.05 ml : 0.5 ml CDCl3 cyclobutanecarboxylic acid Assign. Shift(ppm)
A 11.0 B 3.179 C 2.32 D 2.24 E 1.99 F 1.92
Hz ppm Int.1288.58 3.225 142 1287.66 3.222 144 1279.97 3.203 484 1279.05 3.201 463 1271.54 3.182 740 1270.63 3.180 740 1262.93 3.161 529 1262.02 3.158 505 1254.51 3.140 180 1253.59 3.137 179 948.80 2.375 266 946.79 2.370 159 941.66 2.357 162 940.56 2.354 441 939.83 2.352 486 939.28 2.351 372 937.63 2.347 434 937.08 2.345 349 936.16 2.343 349 931.40 2.331 572 930.30 2.328 571 929.57 2.326 733 927.74 2.322 1000 926.27 2.318 320 924.26 2.313 127 922.79 2.309 282 922.06 2.308 413 921.33 2.306 489 920.78 2.304 569 920.23 2.303 493 919.31 2.301 767 918.95 2.300 781 916.75 2.294 188 912.35 2.283 261 910.15 2.278 408 909.24 2.276 355 908.51 2.274 401 907.96 2.272 329 906.12 2.268 248 903.93 2.262 370 902.09 2.258 247 901.36 2.256 299 899.71 2.252 651 897.88 2.247 426 897.33 2.246 542 895.50 2.241 779 893.85 2.237 461 893.12 2.235 432 891.65 2.232 474 890.92 2.230 563 889.09 2.225 414 887.08 2.220 633 886.71 2.219 648 885.06 2.215 453 884.33 2.213 315 883.60 2.211 305 882.86 2.210 443 880.85 2.205 245 879.02 2.200 204 878.47 2.199 215 876.63 2.194 165 876.27 2.193 165 874.80 2.189 197 874.25 2.188 223 819.85 2.052 151 811.61 2.031 290 808.86 2.024 268 802.64 2.009 422 800.44 2.003 553 794.21 1.988 257 793.11 1.985 172 791.46 1.981 862 785.42 1.966 196 784.50 1.963 197 783.04 1.960 556 782.12 1.958 315 781.39 1.956 321 780.29 1.953 289 776.63 1.944 242 775.89 1.942 327 774.98 1.940 222 774.06 1.937 288 772.05 1.932 445 770.95 1.930 441 770.22 1.928 248 769.12 1.925 202 766.92 1.919 300 766.00 1.917 249 764.90 1.914 196 762.89 1.909 221 761.79 1.907 240 760.87 1.904 263 759.77 1.902 242 758.49 1.898 145 757.39 1.896 144 756.84 1.894 119 755.93 1.892 140 750.62 1.879 106
in CDCl3
liquid film
4880 A,200 M,liquid
