13704-09-1

L-(+)-扁桃酸乙酯(13704-09-1)Raman光谱

产品名称:L-(+)-扁桃酸乙酯

CAS:13704-09-1

分子式:C10H12O3

分子量: 180.2

InChI:InChI=1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/s3

InChIKey: SAXHIDRUJXPDOD-DJEYLCQNNA-N

Smiles:C1(C=CC=CC=1)[C@H](O)C(=O)OCC |&1:6,r|

Mass

MS-IW-9328          
ethyl (S)-(+)-hydroxy(phenyl)acetate
C10H12O3            (Mass of molecular ion:    180)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       1.5
      26.0       1.2
      27.0       4.9
      28.0       5.9
      29.0       8.4
      31.0       3.1
      39.0       2.4
      45.0       1.8
      50.0       3.1
      51.0       9.1
      52.0       2.2
      53.0       1.2
      63.0       1.2
      77.0      28.9
      78.0       4.7
      79.0      40.2
      80.0       2.7
      89.0       1.1
      90.0       1.3
     105.0      20.4
     106.0       8.7
     107.0     100.0
     108.0       7.8
     118.0       1.1
     180.0       5.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₀ H₁₂ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl (S)-(+)-hydroxy(phenyl)acetate

    Assign.     Shift(ppm)

      A             7.412
      B             7.336
      C             7.30
      D             5.152
      E     *1      4.226
      F     *1      4.142
      G             3.8
      K             1.193

     Hz     ppm     Int.

   2967.41   7.426    195
   2965.58   7.421    223
   2963.62   7.416     96
   2959.23   7.405    320
   2958.13   7.402    292
   2955.57   7.396     43
   2942.14   7.362    142
   2940.06   7.357    154
   2938.23   7.353     81
   2933.59   7.341    377
   2932.01   7.337    148
   2927.73   7.326    172
   2926.03   7.322    271
   2923.34   7.315    240
   2921.63   7.311    122
   2919.56   7.306     70
   2916.38   7.298    139
   2912.60   7.288     31
   2910.64   7.283     31
   2909.30   7.280     41
   2059.08   5.153    396
   1706.79   4.271     38
   1699.58   4.253    106
   1695.92   4.244     65
   1692.50   4.235    111
   1688.84   4.226    180
   1685.30   4.217     46
   1681.76   4.209    178
   1674.56   4.191     63
   1669.92   4.179     59
   1662.84   4.161    173
   1659.06   4.152     44
   1655.64   4.143    178
   1651.98   4.134    101
   1648.44   4.125     64
   1644.90   4.116     99
   1637.82   4.099     34
    484.01   1.212    572
    476.93   1.194   1000
    472.90   1.184     57
    469.73   1.176    543

in CDCl3