2497-18-9

乙酸反-2-己烯酯(2497-18-9)核磁图(¹³CNMR)

产品名称:乙酸反-2-己烯酯

CAS:2497-18-9

分子式:C8H14O2

分子量: 142.2

InChI:InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

InChIKey: HRHOWZHRCRZVCU-AATRIKPKSA-N

Smiles:C(OC(=O)C)/C=C/CCC

Mass

MS-NW-1095          
trans-2-hexenyl acetate
C8H14O2             (Mass of molecular ion:    142)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       4.6
      18.0       1.1
      27.0      11.1
      28.0       1.8
      29.0       7.2
      31.0       1.5
      39.0      11.5
      40.0       1.9
      41.0      23.0
      42.0       4.0
      43.0     100.0
      44.0       4.8
      45.0       1.0
      51.0       1.2
      53.0       4.6
      54.0       7.9
      55.0      14.3
      56.0       7.9
      57.0      20.0
      58.0       2.5
      61.0       2.9
      67.0      29.7
      68.0       1.9
      69.0       1.6
      71.0       6.5
      72.0       2.7
      81.0       3.6
      82.0      24.2
      83.0       4.4
      99.0       3.9
     100.0      11.7
     113.0       1.1
     142.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₄ O₂	0.04 ml : 0.5 ml CDCl₃
trans-2-hexenyl acetate

    Assign.     Shift(ppm)

      A          5.97 to 5.37
      B             4.508
      C             2.057
      D             2.03
      E             1.40
      F             0.91

     Hz     ppm     Int.

    511.88   5.716     86
    508.69   5.680     49
    507.56   5.668     52
    506.44   5.655     46
    503.38   5.621     78
    497.75   5.558     31
    406.38   4.538    100
    405.63   4.530     59
    401.19   4.480    109
    185.56   2.072     97
    184.25   2.058   1000
    183.00   2.044    103
    180.25   2.013     50
    178.69   1.996     69
    173.25   1.935     30
    137.31   1.534     41
    130.38   1.456     45
    129.56   1.447     40
    129.00   1.441     36
    123.81   1.383     41
    122.44   1.368     63
    115.50   1.290     48
     88.56   0.989     72
     87.69   0.980    130
     86.94   0.971     92
     81.00   0.905    233
     74.44   0.832     39
     73.25   0.818     67
     71.94   0.804     34

in CDCl3