3-Amino-2-azepanone(17929-90-7) 13C NMR
Product Name3-Amino-2-azepanone
CAS17929-90-7
Molecular FormulaC6H12N2O
Molecular Weight128.17
InChIInChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
InChIKey BOWUOGIPSRVRSJ-UHFFFAOYSA-N
SmilesC1(N)CCCCNC1=O
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MassMS-NW-7881 DL-alpha-amino-epsilon-caprolactam C6H12N2O (Mass of molecular ion: 128)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 3.3 17.0 2.0 18.0 9.8 26.0 1.1 27.0 8.2 28.0 29.0 29.0 12.0 30.0 40.5 31.0 1.0 39.0 6.8 40.0 1.6 41.0 10.9 42.0 14.0 43.0 59.1 44.0 17.0 45.0 2.1 53.0 1.8 54.0 4.3 55.0 5.2 56.0 100.0 57.0 18.3 58.0 7.0 59.0 1.5 66.0 1.2 67.0 1.9 68.0 2.8 69.0 1.8 70.0 16.6 71.0 16.3 72.0 24.9 73.0 1.6 81.0 3.1 82.0 28.7 83.0 72.6 84.0 11.1 85.0 1.4 99.0 12.1 100.0 6.0 110.0 8.2 111.0 15.1 112.0 1.2 128.0 11.1 129.0 1.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H12 N2 O 0.034 g : 0.5 ml DMSO-d6 DL-alpha-amino-epsilon-caprolactam 
Assign. Shift(ppm)
A 7.62 B 3.435 C 3.05 D 2.92 E 1.83 F 1.69 G 1.65 J 1.56 K 1.323 L 1.166 ASSIGNED BY CH-COSY
Hz ppm Int.3043.70 7.616 367 1385.99 3.469 44 1378.42 3.450 693 1377.69 3.448 693 1372.80 3.436 114 1367.68 3.423 696 1249.27 3.126 176 1248.41 3.124 193 1244.38 3.114 199 1243.29 3.111 215 1237.55 3.097 205 1233.89 3.088 553 1229.37 3.077 496 1228.76 3.075 509 1224.61 3.065 749 1223.14 3.061 741 1219.48 3.052 914 1217.65 3.047 852 1214.23 3.039 533 1213.01 3.036 538 1211.18 3.031 441 1209.23 3.026 476 1208.50 3.024 468 1167.85 2.923 1000 748.05 1.872 46 742.80 1.859 256 739.38 1.851 389 735.84 1.842 323 732.54 1.833 230 730.10 1.827 341 729.49 1.826 341 725.95 1.817 530 722.17 1.808 399 718.75 1.799 153 689.94 1.727 162 685.91 1.717 355 682.13 1.707 366 676.27 1.693 499 672.24 1.683 763 668.95 1.674 626 667.72 1.671 603 663.82 1.662 448 662.72 1.659 434 661.25 1.655 456 659.18 1.650 469 656.13 1.642 598 653.08 1.635 289 650.39 1.628 97 649.66 1.626 98 649.29 1.625 97 648.32 1.623 88 645.02 1.614 399 641.36 1.605 529 637.82 1.596 247 631.47 1.581 337 627.93 1.572 498 625.24 1.565 240 624.51 1.563 244 621.09 1.555 58 618.77 1.549 169 615.23 1.540 247 611.69 1.531 128 547.12 1.369 314 543.70 1.361 216 536.01 1.342 355 534.42 1.338 447 533.57 1.336 475 531.49 1.330 431 530.64 1.328 404 526.98 1.319 57 526.49 1.318 59 522.71 1.308 398 520.75 1.304 487 519.53 1.300 433 512.57 1.283 46 510.01 1.277 230 507.32 1.270 135 486.94 1.219 138 483.76 1.211 211 480.59 1.203 136 480.35 1.202 136 476.32 1.192 163 473.02 1.184 368 471.56 1.180 351 469.60 1.176 378 466.43 1.168 162 462.77 1.158 215 460.45 1.153 372 457.40 1.145 348 454.47 1.138 143 451.90 1.131 59 450.20 1.127 123 446.90 1.119 179 444.70 1.113 71 443.73 1.111 89
in DMSO-d6
KBr disc
nujol mull
