Ethyl isobutyrylacetate(7152-15-0) Raman

Product NameEthyl isobutyrylacetate

CAS 7152-15-0

Molecular FormulaC8H14O3

Molecular Weight158.2

InChIInChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3

InChIKey XCLDSQRVMMXWMS-UHFFFAOYSA-N

SmilesC(OCC)(=O)CC(=O)C(C)C

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Mass

MS-NW-7502          
ethyl isobutyrylacetate
C8H14O3             (Mass of molecular ion:    158)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       1.4
      15.0       4.9
      26.0       2.5
      27.0      24.0
      28.0       4.9
      29.0      60.9
      30.0       1.4
      31.0      12.7
      39.0       8.7
      40.0       1.7
      41.0      23.6
      42.0      11.4
      43.0     100.0
      44.0       4.7
      45.0      11.4
      46.0       2.1
      55.0       3.5
      56.0       1.1
      57.0       1.2
      59.0       2.7
      60.0      11.2
      61.0       5.5
      67.0       1.0
      69.0      15.0
      70.0      15.0
      71.0      62.1
      72.0       3.1
      73.0       3.3
      86.0       3.1
      87.0      18.9
      88.0       4.3
      97.0       1.7
     112.0       8.5
     113.0       6.3
     115.0      32.9
     116.0       2.3
     145.0       1.8
     158.0      14.2
     159.0       1.5

parameter in CDCl3

¹H NMR	300 MHz
C₈ H₁₄ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl isobutyrylacetate

    Parameter     ppm  Hz

      D(A)         4.184
      D(D)         1.268
       J(A,D)          7.1
     
      D(B)         3.475
     
      D(C)         2.683
      D(E)         1.131
       J(C,E)          6.9

     Hz     ppm     Int.

   1265.92   4.220     81
   1258.80   4.196    246
   1251.71   4.172    250
   1244.62   4.149     85
   1042.50   3.475    667
    818.82   2.729     28
    811.94   2.706     69
    805.02   2.683     94
    798.14   2.660     73
    791.22   2.637     31
    387.48   1.292    253
    380.36   1.268    498
    373.30   1.244    245
    342.74   1.142   1000
    335.82   1.119    962

in CDCl3