isobutyl 2-ethylbutyrate(74082-06-7) MS
Product Nameisobutyl 2-ethylbutyrate
CAS74082-06-7
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-5-9(6-2)10(11)12-7-8(3)4/h8-9H,5-7H2,1-4H3
InChIKey SAWRJLRKAZYKPM-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)C(CC)CC
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MassMS-IW-3551 isobutyl 2-ethylbutyrate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 11.9 28.0 2.4 29.0 24.9 31.0 1.2 39.0 10.1 40.0 1.8 41.0 37.8 42.0 6.5 43.0 69.1 44.0 2.4 45.0 1.9 53.0 1.7 55.0 17.9 56.0 64.8 57.0 58.3 58.0 2.6 60.0 1.3 69.0 2.9 70.0 6.3 71.0 97.7 72.0 6.3 73.0 10.1 87.0 16.8 88.0 32.4 89.0 4.5 99.0 100.0 100.0 7.1 101.0 3.9 116.0 3.3 117.0 67.1 118.0 4.6 129.0 2.2 144.0 9.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O2 0.05 ml : 0.5 ml CDCl3 isobutyl 2-ethylbutyrate 
Assign. Shift(ppm)
A 3.873 B 2.214 C 1.939 D *1 1.630 E *1 1.526 F 0.944 G 0.900 J(B,D)=8.7HZ J(B,E)=5.5HZ J(D,E)=-13.7HZ J(D,G)=J(E,G)=7.4HZ
Hz ppm Int.1551.15 3.882 506 1544.56 3.865 511 894.17 2.238 45 890.99 2.230 46 888.67 2.224 30 885.50 2.216 91 882.20 2.208 31 880.00 2.202 53 876.83 2.194 51 788.94 1.975 44 782.23 1.958 88 775.51 1.941 110 768.80 1.924 91 762.21 1.908 49 668.58 1.673 58 662.35 1.658 44 661.13 1.655 70 659.91 1.652 60 654.91 1.639 109 653.81 1.636 70 652.47 1.633 67 647.46 1.621 114 646.24 1.618 105 640.01 1.602 49 638.79 1.599 99 631.47 1.581 37 629.39 1.575 35 623.90 1.562 36 621.95 1.557 96 616.46 1.543 101 614.50 1.538 107 608.89 1.524 118 607.06 1.519 53 602.78 1.509 57 600.83 1.504 73 595.34 1.490 54 380.62 0.953 1000 377.69 0.946 82 376.83 0.943 119 373.78 0.936 948 370.12 0.927 106 366.82 0.918 524 359.50 0.900 843 351.93 0.881 475
in CDCl3
liquid film
