ACETOACETIC ACID SEC-BUTYL ESTER(13562-76-0) IR1
Product NameACETOACETIC ACID SEC-BUTYL ESTER
CAS13562-76-0
Molecular FormulaC8H14O3
Molecular Weight158.2
InChIInChI=1S/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
InChIKey QSTNBMLCULGCQE-UHFFFAOYSA-N
SmilesC(OC(C)CC)(=O)CC(=O)C
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MassMS-NW-1097 sec-butyl acetoacetate C8H14O3 (Mass of molecular ion: 158)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 5.8 26.0 1.5 27.0 9.5 28.0 2.5 29.0 17.0 31.0 3.8 39.0 4.6 41.0 17.6 42.0 8.0 43.0 100.0 44.0 3.5 45.0 16.1 55.0 2.8 56.0 14.4 57.0 21.3 58.0 4.3 59.0 3.5 60.0 6.2 61.0 1.6 69.0 2.8 73.0 5.7 84.0 5.4 85.0 42.7 86.0 2.1 87.0 7.7 101.0 1.0 102.0 6.2 103.0 18.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 O3 0.04 ml : 0.5 ml CDCl3 sec-butyl acetoacetate 
Assign. Shift(ppm)
A 4.90 B 3.44 C 2.27 D 1.58 E 1.238 F 0.92
Hz ppm Int.448.63 5.010 43 442.44 4.941 86 436.19 4.871 85 429.88 4.800 47 307.81 3.437 509 307.38 3.433 453 203.25 2.270 1000 150.44 1.680 58 148.75 1.661 53 144.06 1.609 72 142.63 1.593 121 141.63 1.582 69 136.13 1.520 88 135.56 1.514 105 129.06 1.442 61 113.94 1.273 654 107.69 1.203 626 88.44 0.988 190 81.38 0.909 328 73.75 0.824 103 72.69 0.812 59
in CDCl3
CCl4 solution
liquid film
