ACETOACETIC ACID SEC-BUTYL ESTER(13562-76-0) ¹³C NMR

Product NameACETOACETIC ACID SEC-BUTYL ESTER

CAS 13562-76-0

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

Request For Quotation

Mass

MS-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

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