AC-D-VAL-OH(17916-88-0) MS
Product NameAC-D-VAL-OH
CAS17916-88-0
Molecular FormulaC7H13NO3
Molecular Weight159.18
InChIInChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKey IHYJTAOFMMMOPX-ZCFIWIBFSA-N
SmilesC(O)(=O)[C@@H](C(C)C)NC(C)=O
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MassMS-NW-2466 N-acetyl-D-valine C7H13NO3 (Mass of molecular ion: 159)
Source Temperature: 230 °C Sample Temperature: 140 °C Direct, 75 eV
14.0 1.0 15.0 10.4 17.0 2.4 18.0 11.8 26.0 1.2 27.0 12.3 28.0 21.8 29.0 6.2 30.0 7.7 38.0 1.2 39.0 9.7 40.0 1.9 41.0 18.1 42.0 8.2 43.0 100.0 44.0 3.6 45.0 2.4 46.0 2.4 53.0 1.2 54.0 2.1 55.0 19.5 56.0 13.0 57.0 33.1 58.0 7.1 59.0 1.5 60.0 30.0 61.0 1.0 70.0 5.8 71.0 17.6 72.0 92.5 73.0 4.8 74.0 37.2 75.0 10.6 76.0 1.1 82.0 6.5 83.0 1.2 84.0 1.7 88.0 1.7 97.0 1.2 98.0 1.9 99.0 86.5 100.0 6.5 101.0 1.3 102.0 2.0 113.0 1.2 114.0 41.3 115.0 5.2 116.0 1.9 117.0 15.2 126.0 1.5 141.0 1.6 159.0 1.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H13 N O3 0.039 g : 0.5 ml DMSO-d6 N-acetyl-D-valine 
Assign. Shift(ppm)
A 12.5 B 8.00 C 4.133 D 2.030 E 1.881 F 0.878
Hz ppm Int.3200.83 8.010 72 3192.41 7.989 74 1658.94 4.151 91 1653.08 4.137 99 1650.51 4.130 97 1644.65 4.116 93 821.32 2.056 37 814.72 2.039 63 808.50 2.024 58 801.72 2.007 40 751.90 1.882 1000 355.16 0.889 555 354.06 0.886 566 348.38 0.872 537 347.28 0.869 559
in DMSO-d6
KBr disc
nujol mull
