乙酸2-壬酯(14936-66-4)质谱(MS)

产品名称:乙酸2-壬酯

CAS:14936-66-4

分子式:C11H22O2

分子量: 186.29

InChI:InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3

InChIKey: GSUGVJOUDSLEBL-UHFFFAOYSA-N

Smiles:CC(OC(=O)C)CCCCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9323          
1-methyloctyl acetate
C11H22O2            (Mass of molecular ion:    186)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.4
      27.0       4.1
      28.0       1.3
      29.0       7.0
      39.0       3.2
      41.0      13.8
      42.0       8.5
      43.0     100.0
      44.0       2.7
      45.0       3.0
      53.0       1.0
      54.0       1.4
      55.0      18.3
      56.0      17.4
      57.0       7.5
      58.0       7.9
      59.0       3.5
      61.0       3.6
      67.0       1.3
      68.0       1.3
      69.0      10.4
      70.0      11.9
      71.0       5.1
      82.0       2.9
      83.0       6.4
      84.0       9.6
      85.0       2.5
      87.0      29.6
      88.0       1.3
      96.0       1.0
      97.0       7.4
      98.0       3.5
     102.0       3.1
     111.0       1.9
     126.0      10.7
     127.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₂₂ O₂	0.04 ml : 0.5 ml CDCl₃
1-methyloctyl acetate

    Assign.     Shift(ppm)

      A             4.894
      B             2.025
      C     *1      1.57
      D     *1      1.47
      E             1.21
      F             1.201
      G             0.881

     Hz     ppm     Int.

   1963.62   4.914     36
   1958.01   4.900     53
   1957.40   4.898     53
   1956.42   4.896     43
   1951.78   4.884     49
   1950.81   4.882     52
   1944.46   4.866     35
    809.45   2.026   1000
    509.03   1.274    330
    483.40   1.210    487
    477.05   1.194    482
    359.01   0.899    113
    352.17   0.882    319
    348.51   0.873     41
    345.21   0.864    123

in CDCl3