Isoamyl butyrate(106-27-4) MS
Product NameIsoamyl butyrate
CAS106-27-4
Molecular FormulaC9H18O2
Molecular Weight158.24
InChIInChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
InChIKey PQLMXFQTAMDXIZ-UHFFFAOYSA-N
SmilesC(OCCC(C)C)(=O)CCC
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MassMS-NW-8461 isopentyl butyrate C9H18O2 (Mass of molecular ion: 158)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 12.1 28.0 3.0 29.0 8.4 39.0 6.1 40.0 1.1 41.0 21.0 42.0 15.5 43.0 81.8 44.0 3.1 45.0 2.2 53.0 1.0 55.0 32.8 56.0 2.2 57.0 2.4 60.0 3.3 69.0 4.7 70.0 71.1 71.0 100.0 72.0 4.6 73.0 2.4 85.0 1.6 87.0 1.0 88.0 2.4 89.0 12.8 101.0 3.1 115.0 3.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H18 O2 0.05 ml : 0.5 ml CDCl3 isopentyl butyrate 
Assign. Shift(ppm)
A 4.105 B 2.275 C 1.67 D 1.655 E 1.522 F 0.949 G 0.926
Hz ppm Int.1647.46 4.123 194 1640.63 4.106 367 1633.79 4.089 198 916.63 2.294 268 909.30 2.276 372 901.86 2.257 217 690.67 1.729 32 683.84 1.712 65 679.81 1.702 47 677.12 1.695 80 672.49 1.683 141 670.41 1.678 79 668.46 1.673 86 666.99 1.669 30 665.04 1.665 230 661.01 1.654 80 657.59 1.646 218 653.56 1.636 46 650.15 1.627 120 642.82 1.609 30 618.29 1.548 117 611.45 1.530 305 604.49 1.513 272 597.66 1.496 92 386.84 0.968 353 379.39 0.950 613 373.41 0.935 1000 372.19 0.932 560 366.58 0.918 919
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
