Pentyl nitrite(463-04-7) 13C NMR
Product NamePentyl nitrite
CAS463-04-7
Molecular FormulaC5H11NO2
Molecular Weight117.15
InChIInChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
InChIKey CSDTZUBPSYWZDX-UHFFFAOYSA-N
SmilesN(=O)OCCCCC
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MassMS-NW-1057 pentyl nitrite C5H11NO2 (Mass of molecular ion: 117)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 1.1 15.0 2.8 17.0 2.0 18.0 9.0 26.0 4.0 27.0 33.1 28.0 11.8 29.0 96.0 30.0 54.0 31.0 26.7 32.0 1.2 38.0 1.7 39.0 19.3 40.0 3.3 41.0 100.0 42.0 57.6 43.0 41.6 44.0 11.0 45.0 4.6 50.0 1.0 51.0 1.3 53.0 3.2 54.0 2.1 55.0 43.0 56.0 10.0 57.0 51.1 58.0 4.1 59.0 2.5 60.0 35.3 61.0 1.6 67.0 1.0 68.0 1.1 69.0 6.5 70.0 34.9 71.0 16.6 72.0 1.3 73.0 1.7 80.0 1.3 83.0 1.0 84.0 1.7 85.0 10.1 86.0 1.2 89.0 2.7 99.0 1.7 103.0 6.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H11 N O2 0.04 ml : 0.5 ml CDCl3 pentyl nitrite 
Assign. Shift(ppm)
A 4.70 B 1.74 C 1.54 to 1.15 D 0.92
Hz ppm Int.427.25 4.771 330 420.81 4.699 736 414.25 4.626 417 156.25 1.745 267 149.63 1.671 238 127.06 1.419 516 125.13 1.398 426 124.06 1.386 571 123.19 1.376 478 121.50 1.357 497 120.06 1.341 602 117.19 1.309 335 116.50 1.301 338 116.13 1.297 356 113.94 1.273 215 113.00 1.262 274 89.31 0.998 277 88.31 0.987 426 87.75 0.980 381 86.00 0.961 291 85.06 0.950 335 82.00 0.916 1000 79.19 0.885 237 76.50 0.855 254 76.00 0.849 264
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
