ACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER(40853-55-2) MS
Product NameACETIC ACID 2-ISOPROPYL-5-METHYLHEXYL ESTER
CAS40853-55-2
Molecular FormulaC12H24O2
Molecular Weight200.32
InChIInChI=1S/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
InChIKey QLFSGYMLVZGFJT-UHFFFAOYSA-N
SmilesC(C(C)C)(COC(=O)C)CCC(C)C
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MassMS-IW-2164 2-isopropyl-5-methylhexyl acetate C12H24O2 (Mass of molecular ion: 200)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.7 27.0 6.5 28.0 1.0 29.0 7.7 39.0 5.2 40.0 1.0 41.0 25.9 42.0 5.0 43.0 100.0 44.0 2.9 53.0 2.3 54.0 2.4 55.0 44.6 56.0 59.4 57.0 53.5 58.0 2.5 61.0 8.7 67.0 2.8 68.0 3.3 69.0 65.0 70.0 29.4 71.0 37.5 72.0 2.2 73.0 4.6 74.0 1.8 81.0 2.5 82.0 3.9 83.0 19.1 84.0 58.8 85.0 22.9 86.0 2.3 96.0 3.2 97.0 25.1 98.0 3.9 100.0 1.3 112.0 3.7 125.0 3.5 126.0 1.0 127.0 1.6 140.0 12.4 141.0 1.4 157.0 5.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H24 O2 0.05 ml : 0.5 ml CDCl3 2-isopropyl-5-methylhexyl acetate 
Assign. Shift(ppm)
A *1 4.028 B *1 4.006 C 2.039 D 1.780 E 1.509 F 1.46 G *2 1.34 J *2 1.23 K 1.19 L *3 0.896 M *3 0.890 N *4 0.884 R *4 0.878 ASSIGNED BY H-H AND C-H COSY. J(A,B)=-11.1HZ J(A,F)=6.2HZ J(B,F)=5.9HZ J(D,F)=4.8HZ
Hz ppm Int.1623.05 4.062 31 1616.82 4.046 31 1611.94 4.034 120 1605.35 4.017 196 1599.24 4.002 124 1594.12 3.989 33 1588.26 3.975 31 815.06 2.040 1000 716.31 1.793 31 714.11 1.787 39 709.47 1.776 41 707.28 1.770 32 702.51 1.758 32 609.74 1.526 39 603.15 1.510 52 596.56 1.493 47 589.97 1.477 35 587.52 1.471 35 586.18 1.467 32 582.89 1.459 31 581.30 1.455 34 579.96 1.452 35 538.45 1.348 30 495.12 1.239 36 490.48 1.228 48 486.08 1.217 43 482.91 1.209 57 481.57 1.205 40 479.13 1.199 94 476.93 1.194 69 474.73 1.188 47 472.90 1.184 88 470.46 1.178 52 466.92 1.169 65 465.82 1.166 31 361.82 0.906 407 360.23 0.902 448 357.06 0.894 471 354.98 0.889 467 353.39 0.885 754 350.46 0.877 556 347.17 0.869 550
in CDCl3
liquid film
