1-Nitropropane (108-03-2) 13C NMR
Product Name1-Nitropropane
CAS108-03-2
Molecular FormulaC3H7NO2
Molecular Weight89.09
InChIInChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
InChIKey JSZOAYXJRCEYSX-UHFFFAOYSA-N
SmilesC([N+]([O-])=O)CC
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MassMS-NW-4918 1-nitropropane C3H7NO2 (Mass of molecular ion: 89)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 4.1 18.0 3.1 26.0 4.8 27.0 71.5 28.0 6.6 29.0 5.0 30.0 8.3 31.0 3.0 37.0 1.2 38.0 2.3 39.0 19.3 40.0 3.8 41.0 79.3 42.0 16.1 43.0 100.0 44.0 3.7 46.0 2.3 54.0 2.1 57.0 1.3 61.0 1.1 72.0 1.0
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C3 H7 N O2 0.05 ml : 0.5 ml CDCl3 1-nitropropane 
Assign. Shift(ppm)
A 4.361 B 2.033 C 1.029
Hz ppm Int.397.63 4.440 361 390.75 4.363 742 387.19 4.324 27 383.88 4.287 415 201.19 2.247 23 193.81 2.165 109 186.81 2.086 209 184.13 2.056 32 183.13 2.045 28 179.50 2.005 230 172.50 1.927 144 165.69 1.851 37 165.19 1.845 37 99.13 1.107 509 96.13 1.074 46 92.06 1.028 1000 91.50 1.022 720 87.44 0.977 37 84.38 0.943 368 83.75 0.936 226
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1H NMR 300 MHz C3 H7 N O2 in CCl4 1-nitropropane Parameter ppm Hz
D(A) 4.28 D(B) 2.02 D(C) 1.03 J(A,B) 6.8 J(A,C) 0.0 J(B,C) 7.5 CAVANAUGH,J.R. & DAILEY,B.P. J.CHEM.PHYS. 34, 1094 (1961)
Hz ppm Int.1290.84 4.303 349 1284.04 4.280 712 1277.25 4.257 363 624.15 2.080 40 616.71 2.056 143 609.82 2.033 280 602.38 2.008 287 595.49 1.985 147 588.08 1.960 45 316.42 1.055 513 308.92 1.030 1000 301.42 1.005 458
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
ANION RADICAL, ELECTROLYTIC REDUCTION IN H2O
