6-Acetamidohexanoic acid(57-08-9) IR1
Product Name6-Acetamidohexanoic acid
CAS57-08-9
Molecular FormulaC8H15NO3
Molecular Weight173.21
InChIInChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKey WDSCBUNMANHPFH-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCNC(C)=O
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MassMS-IW-0733 6-acetamidohexanoic acid C8H15NO3 (Mass of molecular ion: 173)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 2.4 18.0 3.9 27.0 3.4 28.0 5.4 29.0 3.6 30.0 100.0 31.0 4.8 39.0 3.1 41.0 10.1 42.0 5.6 43.0 53.3 44.0 35.0 45.0 6.8 54.0 1.6 55.0 12.9 56.0 8.6 57.0 2.3 58.0 13.0 59.0 2.7 60.0 35.8 61.0 1.0 67.0 3.0 68.0 3.1 69.0 9.1 70.0 1.8 71.0 1.2 72.0 99.1 73.0 37.0 74.0 2.0 83.0 1.5 84.0 5.8 85.0 6.0 86.0 35.2 87.0 12.5 95.0 1.8 96.0 5.8 97.0 1.2 98.0 2.0 99.0 2.2 100.0 26.3 101.0 16.8 102.0 1.1 111.0 5.3 112.0 13.7 113.0 11.9 114.0 42.1 115.0 3.0 127.0 4.5 128.0 2.0 130.0 19.5 131.0 2.3 137.0 1.4 140.0 2.2 155.0 27.6 156.0 4.5 158.0 1.1 173.0 15.3 174.0 9.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H15 N O3 0.038 g : 0.5 ml DMSO-d6 6-acetamidohexanoic acid 
Assign. Shift(ppm)
A 12.0 B 7.8 C 3.001 D 2.192 E 1.782 F 1.486 G 1.372 J 1.252
Hz ppm Int.4798.27 12.007 32 3119.57 7.806 51 1209.24 3.026 67 1202.61 3.010 152 1196.63 2.995 153 1189.79 2.978 71 883.58 2.211 136 876.32 2.193 269 868.84 2.175 152 712.42 1.783 1000 609.64 1.526 33 602.38 1.508 97 594.90 1.489 134 587.20 1.470 110 579.72 1.451 44 556.65 1.393 72 553.66 1.386 41 549.38 1.375 112 542.12 1.357 101 535.06 1.339 47 513.91 1.286 43 509.00 1.274 57 506.00 1.267 95 502.80 1.259 57 499.17 1.250 111 494.04 1.237 50 490.40 1.228 60
in DMSO-d6
KBr disc
nujol mull
