Propyl isovalerate(557-00-6) MS
Product NamePropyl isovalerate
CAS557-00-6
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChIKey LSJMDWFAADPNAX-UHFFFAOYSA-N
SmilesC(OCCC)(=O)CC(C)C
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MassMS-NW-1429 propyl isovalerate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.2 18.0 1.4 26.0 1.1 27.0 20.7 28.0 2.7 29.0 16.4 31.0 3.7 39.0 12.5 40.0 2.4 41.0 40.5 42.0 19.8 43.0 56.0 44.0 1.8 45.0 4.8 55.0 3.8 56.0 5.0 57.0 57.3 58.0 2.9 59.0 13.3 60.0 43.5 61.0 47.7 62.0 1.2 69.0 2.7 71.0 2.1 72.0 1.0 74.0 1.7 83.0 1.0 85.0 100.0 86.0 5.9 87.0 20.4 88.0 1.0 99.0 1.7 101.0 1.7 102.0 18.8 103.0 61.1 104.0 3.5 115.0 3.9 117.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H16 O2 0.05 ml : 0.5 ml CDCl3 propyl isovalerate 
Assign. Shift(ppm)
A 4.033 B 2.185 C 2.11 D 1.652 E 0.961 F 0.948
Hz ppm Int.1618.77 4.051 222 1612.06 4.034 412 1605.35 4.017 232 877.81 2.197 178 876.83 2.194 215 870.24 2.178 405 861.33 2.156 33 855.10 2.140 52 848.75 2.124 75 847.05 2.120 38 842.29 2.108 78 840.82 2.104 55 835.57 2.091 53 834.35 2.088 53 827.88 2.072 33 678.34 1.698 32 670.90 1.679 108 664.06 1.662 205 656.74 1.644 211 649.90 1.627 118 642.58 1.608 37 387.33 0.970 1000 385.86 0.966 490 380.74 0.953 954 378.42 0.947 667 370.97 0.929 342 365.72 0.916 55 365.11 0.914 55 360.23 0.902 33 358.64 0.898 32
in CDCl3
liquid film
4880 A,200 M,liquid
