N-CAPRYLIC ACID ISOBUTYL ESTER(5461-06-3) IR2
Product NameN-CAPRYLIC ACID ISOBUTYL ESTER
CAS5461-06-3
Molecular FormulaC12H24O2
Molecular Weight200.32
InChIInChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
InChIKey CFQRBRGFNFRMBD-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)CCCCCCC
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MassMS2015-05129CW isobutyl octanoate C12H24O2 (Mass of molecular ion: 200)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 3.7 29.0 7.6 39.0 5.2 40.0 1.1 41.0 19.6 42.0 3.8 43.0 10.6 53.0 1.2 55.0 9.1 56.0 50.2 57.0 53.0 58.0 2.3 60.0 10.6 61.0 2.6 67.0 2.1 69.0 2.6 71.0 1.0 73.0 7.8 74.0 1.0 82.0 1.2 83.0 3.5 84.0 3.1 85.0 2.0 86.0 1.0 87.0 4.8 89.0 2.4 97.0 2.0 98.0 2.1 101.0 7.9 103.0 1.2 109.0 3.6 115.0 3.1 116.0 4.7 125.0 1.3 127.0 100.0 128.0 7.7 129.0 1.3 144.0 8.4 145.0 40.0 146.0 3.9 170.0 1.6
90 MHz in CDCl3
in CDCl3
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1H NMR 89.56 MHz C12 H24 O2 0.04 ml : 0.5 ml CDCl3 isobutyl octanoate 
Assign. Shift(ppm)
A 3.852 B 2.30 C 1.86 D 1.62 E 1.29 F 0.934 G 0.89
Hz ppm Int.348.50 3.892 392 341.94 3.818 428 214.50 2.396 44 213.56 2.385 44 206.88 2.310 125 199.25 2.225 110 179.25 2.002 41 172.38 1.925 52 165.81 1.852 49 159.13 1.777 40 152.81 1.707 40 148.75 1.661 31 148.13 1.654 32 147.81 1.651 32 146.25 1.633 40 145.38 1.624 40 144.75 1.617 39 144.56 1.615 39 142.69 1.594 32 140.19 1.566 31 138.50 1.547 30 126.38 1.412 32 122.31 1.366 62 115.88 1.294 329 115.25 1.287 328 86.63 0.968 1000 84.50 0.944 108 80.06 0.894 797 79.00 0.883 327 72.63 0.811 48
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in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
