Isopentyl phenylacetate(102-19-2) Raman

Product NameIsopentyl phenylacetate

CAS 102-19-2

Molecular FormulaC13H18O2

Molecular Weight206.28

InChIInChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey QWBQBUWZZBUFHN-UHFFFAOYSA-N

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

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Mass

MS-NW-5722          
isopentyl phenylacetate
C13H18O2            (Mass of molecular ion:    206)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       5.6
      28.0       1.1
      29.0       9.1
      39.0       7.6
      40.0       1.2
      41.0      13.3
      42.0       3.7
      43.0     100.0
      44.0       3.3
      50.0       1.0
      51.0       3.3
      55.0      12.4
      56.0       1.3
      57.0       2.2
      63.0       2.6
      64.0       1.0
      65.0      11.0
      69.0       2.8
      70.0      55.3
      71.0      23.5
      72.0       1.3
      77.0       4.2
      89.0       2.8
      90.0       2.9
      91.0      79.0
      92.0      18.6
      93.0       1.3
     105.0      14.6
     106.0       1.5
     118.0       1.1
     119.0       4.3
     136.0      21.1
     137.0       6.2
     206.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₃ H₁₈ O₂	0.04 ml : 0.5 ml CDCl₃
isopentyl phenylacetate

    Assign.     Shift(ppm)

      A             7.29
      B             4.112
      C             3.597
      D             1.66
      E             1.52
      F             0.887

     Hz     ppm     Int.

    653.31   7.295    190
    651.88   7.279   1000
    375.13   4.189    109
    368.38   4.114    180
    361.75   4.040    102
    323.38   3.611    107
    322.19   3.598    437
    136.75   1.527    106
     82.13   0.918    537
     78.31   0.875     88
     76.31   0.853    440
     73.19   0.818     29

in CDCl3