(S)-3-AMINO-HEXAHYDRO-2-AZEPINONE(21568-87-6) IR2
Product Name(S)-3-AMINO-HEXAHYDRO-2-AZEPINONE
CAS21568-87-6
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)/t5-/m0/s1
InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N
SmilesN1CCCC[C@H](N)C1=O
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MassMS-NW-7705 L-alpha-amino-epsilon-caprolactam C6H12N2O (Mass of molecular ion: 128)
Source Temperature: 270 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 3.1 17.0 1.6 18.0 7.1 26.0 1.8 27.0 9.3 28.0 26.7 29.0 10.4 30.0 38.9 38.0 1.1 39.0 7.3 40.0 1.8 41.0 11.2 42.0 12.8 43.0 60.6 44.0 16.2 45.0 2.2 51.0 1.1 52.0 1.2 53.0 2.1 54.0 4.7 55.0 5.6 56.0 100.0 57.0 16.9 58.0 6.5 59.0 1.5 66.0 1.3 67.0 2.0 68.0 3.0 69.0 1.9 70.0 19.0 71.0 14.8 72.0 23.2 73.0 1.4 81.0 3.7 82.0 26.2 83.0 70.1 84.0 10.2 85.0 1.4 98.0 1.0 99.0 13.9 100.0 5.9 110.0 8.5 111.0 18.0 112.0 1.5 128.0 3.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H12 N2 O 0.045 g : 0.5 ml DMSO-d6 L-alpha-amino-epsilon-caprolactam 
Assign. Shift(ppm)
A 7.60 B 3.424 C 3.07 D *1 1.831 E *2 1.69 F *3 1.66 G *1 1.59 J *3 1.319 K *2 1.170 ASSIGNED BY H-H AND C-H COSY. THE H2O PEAK ABOUT 3.0 PPM REMOVED.
Hz ppm Int.3036.38 7.598 435 1373.78 3.438 692 1363.40 3.412 705 1363.16 3.411 705 741.94 1.857 367 738.65 1.849 515 735.11 1.840 444 729.25 1.825 467 725.46 1.816 653 721.68 1.806 512 718.38 1.798 250 685.06 1.715 536 683.23 1.710 510 681.88 1.707 538 681.40 1.705 538 678.83 1.699 475 675.05 1.690 674 671.14 1.680 1000 668.46 1.673 901 663.57 1.661 592 663.09 1.660 597 662.48 1.658 597 661.87 1.657 594 661.01 1.654 586 660.52 1.653 594 656.01 1.642 785 655.64 1.641 787 649.05 1.625 250 648.56 1.623 242 648.07 1.622 235 644.41 1.613 508 640.87 1.604 598 637.57 1.596 343 634.77 1.589 206 631.23 1.580 430 627.81 1.571 570 625.00 1.564 332 618.41 1.548 212 614.75 1.539 274 545.41 1.365 344 542.36 1.358 274 534.18 1.337 474 532.23 1.332 613 529.91 1.326 532 521.24 1.305 506 519.04 1.299 593 508.42 1.273 261 483.15 1.209 275 480.10 1.202 205 472.41 1.183 482 471.56 1.180 473 471.19 1.180 472 469.12 1.174 464 465.82 1.166 251 464.48 1.163 225 459.84 1.151 469 456.79 1.143 406
in DMSO-d6
KBr disc
nujol mull
