Isovaleryl chloride(108-12-3) 13C NMR
Product NameIsovaleryl chloride
CAS108-12-3
Molecular FormulaC5H9ClO
Molecular Weight120.58
InChIInChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
InChIKey ISULZYQDGYXDFW-UHFFFAOYSA-N
SmilesC(Cl)(=O)CC(C)C
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MassMS-NW-3537 isovaleryl chloride C5H9ClO (Mass of molecular ion: 120)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.1 15.0 6.1 26.0 3.2 27.0 27.8 28.0 2.4 29.0 32.0 36.0 4.2 37.0 2.1 38.0 4.2 39.0 29.6 40.0 5.9 41.0 100.0 42.0 27.4 43.0 55.0 44.0 1.9 49.0 1.6 50.0 1.6 51.0 1.5 53.0 2.0 55.0 6.9 56.0 12.4 57.0 67.0 58.0 2.9 60.0 2.0 63.0 4.6 65.0 1.4 69.0 19.8 70.0 1.1 77.0 5.7 78.0 17.6 79.0 3.3 80.0 5.8 84.0 9.3 85.0 55.4 86.0 3.1 92.0 6.2 94.0 2.2 105.0 6.4 107.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H9 Cl O 0.04 ml : 0.5 ml CDCl3 isovaleryl chloride 
Assign. Shift(ppm)
A 2.759 B 2.219 C 1.012 J(B,C)=6.6HZ.
Hz ppm Int.251.44 2.808 199 250.88 2.802 315 244.13 2.726 387 212.31 2.371 24 205.94 2.300 43 199.13 2.224 51 198.50 2.217 35 192.63 2.151 45 191.75 2.142 30 186.19 2.079 21 185.25 2.069 25 93.56 1.045 1000 89.69 1.002 31 89.56 1.000 31 87.00 0.972 814
in CDCl3
liquid film
