Phenylacetic acid isobutyl ester(102-13-6) Raman

Product NamePhenylacetic acid isobutyl ester

CAS 102-13-6

Molecular FormulaC12H16O2

Molecular Weight192.25

InChIInChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey RJASFPFZACBKBE-UHFFFAOYSA-N

SmilesC1(CC(OCC(C)C)=O)=CC=CC=C1

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Phenylacetic acid isobutyl ester(102-13-6) Raman
Mass

MS-NW-5236          
isobutyl phenylacetate
C12H16O2            (Mass of molecular ion:    192)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       4.5
      29.0      23.5
      39.0       8.8
      40.0       1.0
      41.0      31.6
      42.0       1.5
      43.0       3.5
      50.0       1.1
      51.0       2.8
      55.0       1.9
      56.0       5.3
      57.0      58.8
      58.0       2.7
      63.0       3.5
      64.0       1.2
      65.0      13.7
      71.0       1.5
      89.0       3.7
      90.0       3.3
      91.0     100.0
      92.0      29.5
      93.0       1.9
     118.0       1.0
     119.0       9.1
     136.0      42.2
     137.0      14.1
     138.0       1.3
     192.0       2.1

90 MHz in CDCl3

Phenylacetic acid isobutyl ester(102-13-6) Raman

¹H NMR	89.56 MHz
C₁₂ H₁₆ O₂	0.04 ml : 0.5 ml CDCl₃
isobutyl phenylacetate

    Assign.     Shift(ppm)

      A             7.29
      B             3.868
      C             3.62
      D             1.88
      E             0.887

     Hz     ppm     Int.

    655.56   7.320     45
    654.06   7.304    143
    652.56   7.287   1000
    649.25   7.250     58
    349.88   3.907    403
    343.31   3.834    441
    324.00   3.618    545
    177.38   1.981     38
    170.50   1.904     48
    163.94   1.831     47
    157.25   1.756     31
     82.31   0.920    955
     78.56   0.878     31
     75.75   0.846    725

in CDCl3