N-N-BUTYL-N-BUTAN-4-OL-NITROSAMINE(3817-11-6) IR1
Product NameN-N-BUTYL-N-BUTAN-4-OL-NITROSAMINE
CAS3817-11-6
Molecular FormulaC8H18N2O2
Molecular Weight174.24
InChIInChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3
InChIKey DIKPQFXYECAYPC-UHFFFAOYSA-N
SmilesC(O)CCCN(CCCC)N=O
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MassMS-NW-1350 4-(n-butyl-N-nitrosoamino)-1-butanol C8H18N2O2 (Mass of molecular ion: 174)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 5.2 17.0 1.2 18.0 6.0 19.0 1.4 26.0 2.0 27.0 25.5 28.0 18.3 29.0 50.4 30.0 49.5 31.0 38.9 32.0 1.5 39.0 13.4 40.0 2.2 41.0 61.1 42.0 57.5 43.0 85.4 44.0 55.7 45.0 5.5 47.0 1.0 53.0 3.3 54.0 4.4 55.0 100.0 56.0 23.3 57.0 68.8 58.0 7.3 59.0 2.7 60.0 1.9 67.0 1.5 68.0 3.9 69.0 3.0 70.0 27.8 71.0 41.8 72.0 13.5 73.0 13.5 74.0 3.8 81.0 1.6 82.0 6.2 83.0 2.6 84.0 73.3 85.0 8.6 86.0 11.5 87.0 2.0 95.0 2.1 97.0 1.5 98.0 2.5 99.0 5.6 100.0 27.5 101.0 10.9 102.0 13.2 103.0 3.9 114.0 1.8 115.0 15.1 116.0 2.8 125.0 1.3 126.0 11.6 127.0 2.0 128.0 1.0 129.0 1.0 130.0 1.2 131.0 1.3 132.0 1.7 143.0 2.4 144.0 4.8 157.0 42.8 158.0 4.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H18 N2 O2 0.04 ml : 0.5 ml CDCl3 4-(N-butyl-N-nitrosoamino)-1-butanol 
Assign. Shift(ppm)
A 4.11 B 4.09 C 3.68 D 3.63 E 3.59 F 3.56 G 2.57 J 2.10 to 1.08 K 0.97 L 0.92
Hz ppm Int.375.50 4.193 147 373.13 4.167 194 368.63 4.117 329 366.19 4.089 312 361.56 4.038 197 358.94 4.008 214 336.50 3.758 203 330.38 3.689 470 328.31 3.666 177 327.44 3.657 154 325.69 3.637 491 324.50 3.624 386 321.06 3.585 286 319.94 3.573 268 318.81 3.560 251 313.63 3.502 128 310.94 3.472 170 230.19 2.571 885 176.81 1.975 135 175.00 1.954 121 174.44 1.948 125 173.44 1.937 98 172.56 1.927 156 172.13 1.922 154 171.38 1.914 135 170.63 1.906 161 169.56 1.894 189 168.56 1.883 215 166.88 1.864 203 165.19 1.845 296 162.00 1.809 315 160.19 1.789 284 156.50 1.748 372 155.44 1.736 355 154.63 1.727 329 154.31 1.723 327 152.75 1.706 245 150.19 1.677 480 146.25 1.633 364 145.50 1.625 404 144.00 1.608 446 142.19 1.588 776 140.38 1.568 563 139.06 1.553 621 135.50 1.513 709 132.50 1.480 362 129.56 1.447 407 127.69 1.426 341 126.44 1.412 393 124.44 1.390 334 123.25 1.377 286 122.06 1.363 388 119.69 1.337 382 117.38 1.311 230 116.25 1.299 159 115.38 1.289 127 114.94 1.284 126 113.06 1.263 270 112.25 1.254 229 110.88 1.239 168 106.88 1.194 102 105.19 1.175 109 104.75 1.170 107 104.25 1.165 108 93.19 1.041 465 86.81 0.970 1000 81.81 0.914 877 79.50 0.888 451 77.44 0.865 272 74.44 0.832 203 72.19 0.807 116 71.38 0.798 103
CCl4 solution
liquid film
