80866-83-7

2-PHENYLPROPYL BUTYRATE(80866-83-7) MS

Product Name2-PHENYLPROPYL BUTYRATE

CAS 80866-83-7

Molecular FormulaC13H18O2

Molecular Weight206.28

InChIInChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3

InChIKey SKLXPNZDCBPHCS-UHFFFAOYSA-N

SmilesC(OCC(C1=CC=CC=C1)C)(=O)CCC

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2-PHENYLPROPYL BUTYRATE(80866-83-7) MS
Mass

MS-NW-5576          
2-phenylpropyl butyrate
C13H18O2            (Mass of molecular ion:    206)

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

      27.0       5.8
      28.0       1.2
      39.0       4.1
      41.0       8.6
      42.0       1.2
      43.0      37.3
      44.0       1.2
      51.0       3.1
      65.0       1.7
      71.0      65.0
      72.0       3.0
      77.0       6.3
      78.0       4.0
      79.0       4.3
      91.0      11.9
      92.0       1.0
     103.0       4.9
     104.0       3.8
     105.0      29.9
     106.0       3.0
     115.0       1.3
     117.0       7.0
     118.0     100.0
     119.0      11.8

90 MHz in CDCl3

2-PHENYLPROPYL BUTYRATE(80866-83-7) MS

¹H NMR	89.56 MHz
C₁₃ H₁₈ O₂	0.04 ml : 0.5 ml CDCl₃
2-phenylpropyl butyrate

    Assign.     Shift(ppm)

      A          7.30 to 7.18
      B     *1      4.20
      C     *1      4.12
      D             3.085
      E             2.226
      F             1.59
      G             1.295
      J             0.895
     
     J(B,C) = 10.8 HZ,
     J(B,D) = J(C,D) = 7.1 HZ,
     J(D,G) = 7.0 HZ

     Hz     ppm     Int.

    656.63   7.332     35
    655.00   7.314     47
    653.38   7.296    135
    651.25   7.272    174
    649.50   7.253    901
    648.56   7.242    900
    646.56   7.220    166
    645.63   7.209    107
    645.13   7.204    106
    643.19   7.182     66
    642.69   7.177     65
    641.06   7.158     60
    381.50   4.260     34
    377.88   4.220    271
    375.63   4.195    270
    370.75   4.140    310
    368.69   4.117    306
    357.94   3.997     34
    287.13   3.207     59
    279.94   3.126    116
    273.00   3.049    114
    266.06   2.971     61
    208.19   2.325    118
    207.19   2.314    122
    200.13   2.235    280
    193.50   2.161    219
    192.81   2.153    209
    160.94   1.798     37
    154.38   1.724     65
    153.44   1.714     89
    150.44   1.680     44
    146.50   1.636    183
    145.50   1.625    101
    139.50   1.558    133
    138.75   1.550    125
    138.31   1.545    153
    133.00   1.486     45
    131.63   1.470    109
    124.81   1.394     37
    119.38   1.333   1000
    112.38   1.255    901
     86.38   0.965    342
     79.50   0.888    730
     78.88   0.881    376
     72.63   0.811    117
     71.81   0.802    200
     70.81   0.791     91

in CDCl3