2445-76-3

丙酸己酯(2445-76-3)質(zhì)譜(MS)

產(chǎn)品名稱:丙酸己酯

CAS:2445-76-3

分子式:C9H18O2

分子量: 158.24

InChI:InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

InChIKey: GOKKOFHHJFGZHW-UHFFFAOYSA-N

Smiles:C(OCCCCCC)(=O)CC

Mass

MS-NW-5861          
hexyl propionate
C9H18O2             (Mass of molecular ion:    158)

   Source Temperature: 270 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      26.0       1.2
      27.0      12.6
      28.0       4.9
      29.0      40.0
      30.0       1.1
      31.0       2.3
      39.0       4.9
      40.0       1.0
      41.0      17.4
      42.0      17.9
      43.0      39.5
      44.0       1.4
      54.0       1.7
      55.0      21.6
      56.0      44.5
      57.0     100.0
      58.0       3.6
      67.0       1.0
      69.0      15.1
      70.0       2.1
      71.0       1.7
      72.0       2.1
      74.0       2.0
      75.0      39.9
      76.0       1.4
      83.0       4.4
      84.0      24.0
      85.0       3.4
      87.0       6.2
      99.0       2.0
     101.0       2.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₈ O₂	0.04 ml : 0.5 ml CDCl₃
hexyl propionate

    Assign.     Shift(ppm)

      A             4.07
      B             2.32
      C             1.62
      D          1.52 to 1.09
      E             1.15
      F             0.90

     Hz     ppm     Int.

    370.69   4.140    164
    364.19   4.067    415
    357.69   3.994    234
    219.69   2.453     79
    218.94   2.445     73
    211.56   2.363    313
    204.00   2.278    360
    197.00   2.200    124
    151.69   1.694     62
    150.44   1.680     52
    149.88   1.674     49
    148.75   1.661     53
    145.06   1.620     98
    142.19   1.588     65
    139.50   1.558     85
    138.56   1.548     79
    138.25   1.544     80
    137.94   1.541     81
    137.38   1.534     78
    136.19   1.521     56
    135.81   1.517     53
    135.50   1.513     54
    134.94   1.507     54
    134.50   1.502     56
    133.00   1.486     67
    132.69   1.482     66
    131.81   1.472     63
    131.13   1.465     60
    127.25   1.421    107
    124.81   1.394    133
    119.31   1.333    369
    118.13   1.320    383
    116.88   1.306    396
    115.31   1.288    365
    109.38   1.222    504
    106.06   1.185     57
    105.69   1.181     51
    104.81   1.171     54
    104.25   1.165     67
    102.06   1.140   1000
    101.63   1.135    624
     99.63   1.113     46
     94.31   1.054    323
     85.50   0.955    137
     83.50   0.933    117
     82.94   0.927    119
     82.38   0.920    116
     79.94   0.893    414
     73.88   0.825     84

in CDCl3