Isobutyl acetoacetate(7779-75-1) IR2
Product NameIsobutyl acetoacetate
CAS7779-75-1
Molecular FormulaC8H14O3
Molecular Weight158.2
InChIInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKey ZYXNLVMBIHVDRH-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)CC(=O)C
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MassMS-IW-6320 isobutyl acetoacetate C8H14O3 (Mass of molecular ion: 158)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 3.8 27.0 8.0 28.0 3.7 29.0 16.5 31.0 3.5 33.0 3.0 39.0 6.5 40.0 1.3 41.0 27.7 42.0 10.3 43.0 100.0 44.0 3.8 55.0 3.5 56.0 55.4 57.0 45.4 58.0 12.7 59.0 1.5 60.0 12.0 61.0 3.1 69.0 4.6 70.0 1.0 71.0 2.4 73.0 6.9 74.0 1.1 84.0 9.6 85.0 70.2 86.0 3.4 87.0 3.0 102.0 8.9 103.0 41.1 104.0 1.9 115.0 2.2 116.0 1.6 158.0 1.8 159.0 1.0
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 O3 0.04 ml : 0.5 ml CDCl3 isobutyl acetoacetate 
Assign. Shift(ppm)
A 5.01 B 3.931 C 3.912 D 3.47 E 2.28 G 1.95 J 0.94 400MHZ : HSP-45-036
Hz ppm Int.355.44 3.969 387 353.50 3.948 62 348.88 3.896 418 346.81 3.873 67 310.81 3.471 417 310.44 3.467 423 204.06 2.279 1000 182.13 2.034 40 175.31 1.958 122 168.63 1.883 46 161.94 1.809 35 89.25 0.997 32 87.38 0.976 985 85.56 0.956 79 83.88 0.937 34 83.56 0.934 34 80.81 0.903 741
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1H NMR 399.65 MHz C8 H14 O3 0.05 ml : 0.5 ml CDCl3 isobutyl acetoacetate Assign. Shift(ppm)
A 12.11 B 5.010 C 3.929 D 3.912 E 3.480 F 2.279 G 1.96 J 1.95 K 0.942 L 0.917 J(B,F)=-0.7HZ
Hz ppm Int.2002.56 5.011 29 2001.83 5.009 27 1573.95 3.939 433 1567.36 3.922 446 1566.07 3.919 103 1559.30 3.902 56 1390.97 3.481 555 910.89 2.280 794 795.86 1.992 44 789.26 1.975 87 782.49 1.958 182 775.71 1.941 91 769.12 1.925 48 379.89 0.951 1000 373.11 0.934 956 369.63 0.925 140 362.85 0.908 100
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
