2277-23-8

一癸酸甘油酯(2277-23-8)质谱(MS)

产品名称:一癸酸甘油酯

CAS:2277-23-8

分子式:C13H26O4

分子量: 246.34

InChI:InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3

InChIKey: LKUNXBRZDFMZOK-UHFFFAOYSA-N

Smiles:C(OCC(O)CO)(=O)CCCCCCCCC

Mass

MS-IW-4091          
2,3-dihydroxypropyl decanoate
C13H26O4            (Mass of molecular ion:    246)

   Source Temperature: 100 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      15.0       1.4
      18.0       4.3
      19.0       2.1
      27.0       6.1
      28.0       3.2
      29.0      14.6
      31.0       5.2
      39.0       3.7
      41.0      23.8
      42.0       7.6
      43.0      44.7
      44.0       6.8
      45.0       5.8
      53.0       1.5
      54.0       2.0
      55.0      25.2
      56.0      13.2
      57.0      35.1
      58.0       1.8
      59.0       2.0
      60.0       5.9
      61.0       7.8
      67.0       5.0
      68.0       3.0
      69.0      14.8
      70.0       4.4
      71.0      27.2
      72.0       1.7
      73.0      10.7
      74.0      56.2
      75.0      13.1
      79.0       1.1
      81.0       8.3
      82.0       2.0
      83.0       7.9
      84.0      27.0
      85.0      17.8
      86.0       1.3
      87.0      15.6
      88.0       1.6
      89.0       2.9
      93.0       2.8
      95.0       8.3
      96.0       1.0
      97.0       6.7
      98.0      34.5
      99.0       2.7
     101.0       5.3
     103.0       2.5
     110.0       1.8
     111.0       3.5
     112.0      13.3
     113.0       1.3
     115.0       2.9
     116.0      11.3
     117.0       1.6
     125.0       1.3
     126.0       2.5
     129.0       7.9
     134.0      43.1
     135.0       3.3
     137.0       2.1
     143.0       9.8
     144.0       1.0
     147.0       3.6
     153.0       1.3
     154.0      13.1
     155.0     100.0
     156.0      11.3
     157.0       2.3
     172.0      17.2
     173.0      39.0
     174.0       4.2
     176.0       1.6
     186.0      17.8
     187.0       2.3
     215.0      36.3
     216.0       5.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₃ H₂₆ O₄	0.030 g : 0.5 ml CDCl₃
2,3-dihydroxypropyl decanoate

    Assign.     Shift(ppm)

      A     *1      4.168
      B     *1      4.147
      C             3.926
      D     *2      3.690
      E     *2      3.592
      F             3.24
      G             2.90
      J             2.347
      K             1.623
      L             1.30
      M             1.26
      N             0.879

     Hz     ppm     Int.

   1677.86   4.199     52
   1672.73   4.186     69
   1666.26   4.170    312
   1662.35   4.160    368
   1661.25   4.157    381
   1656.49   4.145    323
   1650.88   4.131     52
   1644.90   4.116     69
   1576.17   3.944     59
   1570.92   3.931     98
   1566.89   3.921     99
   1561.65   3.908     59
   1486.94   3.721     41
   1483.15   3.712     51
   1480.83   3.706     56
   1475.59   3.693     83
   1471.56   3.683     85
   1469.36   3.677     92
   1465.58   3.668     70
   1445.80   3.618     69
   1440.19   3.604    123
   1434.33   3.589    105
   1428.59   3.575     74
   1422.97   3.561     40
   1296.02   3.243    186
   1290.89   3.231    178
   1165.53   2.917     79
   1159.67   2.902    146
   1153.69   2.887     72
    945.68   2.367    309
    938.23   2.348    502
    930.54   2.329    348
    663.45   1.661     35
    656.01   1.642    118
    648.80   1.624    175
    641.48   1.606    130
    636.47   1.593     37
    634.16   1.587     46
    519.29   1.300    442
    514.40   1.288    577
    505.49   1.265   1000
    358.52   0.898    291
    351.81   0.881    838
    344.73   0.863    342

in CDCl3