Isovaleraldehyde(590-86-3) MS
Product NameIsovaleraldehyde
CAS590-86-3
Molecular FormulaC5H10O
Molecular Weight86.13
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKey YGHRJJRRZDOVPD-UHFFFAOYSA-N
SmilesC(=O)CC(C)C
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MassMS-IW-3643 isovaleraldehyde C5H10O (Mass of molecular ion: 86)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 4.2 26.0 2.8 27.0 41.9 28.0 4.0 29.0 46.3 30.0 1.0 31.0 1.3 37.0 2.3 38.0 5.0 39.0 38.7 40.0 5.7 41.0 89.8 42.0 24.6 43.0 93.4 44.0 100.0 45.0 19.6 50.0 2.5 51.0 2.4 53.0 5.7 55.0 6.2 56.0 3.6 57.0 37.0 58.0 81.4 59.0 3.1 60.0 2.7 67.0 1.9 68.0 2.3 69.0 2.6 71.0 36.0 72.0 1.7 85.0 2.8 86.0 11.7 87.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H10 O 0.05 ml : 0.5 ml CDCl3 isovaleraldehyde 
Assign. Shift(ppm)
A 9.756 B *1 2.32 C *1 2.29 D 2.21 E 0.986 J(A,B)=J(A,C)=2.1HZ
Hz ppm Int.3901.06 9.762 197 3898.93 9.756 326 3896.64 9.751 185 926.21 2.318 181 925.60 2.317 268 924.07 2.313 170 923.31 2.311 257 920.87 2.305 32 918.88 2.300 325 916.60 2.294 321 901.34 2.256 36 894.78 2.239 74 888.37 2.223 103 887.30 2.221 59 881.81 2.207 111 880.89 2.205 87 875.09 2.190 83 874.33 2.188 88 867.77 2.172 56 397.49 0.995 1000 390.78 0.978 947
in CDCl3
liquid film
