己酸己酯(6378-65-0)核磁圖(¹³CNMR)

產(chǎn)品名稱:己酸己酯

CAS:6378-65-0

分子式:C12H24O2

分子量: 200.32

InChI:InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N

Smiles:C(OCCCCCC)(=O)CCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-9444          
hexyl hexanoate
C12H24O2            (Mass of molecular ion:    200)

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

      27.0      12.5
      28.0       4.4
      29.0      18.8
      31.0       1.0
      39.0       6.7
      40.0       1.5
      41.0      30.8
      42.0      23.7
      43.0     100.0
      44.0       3.9
      45.0       1.9
      53.0       1.6
      54.0       2.2
      55.0      29.9
      56.0      57.0
      57.0      10.2
      58.0       1.1
      59.0       1.0
      60.0      12.5
      61.0      19.6
      67.0       1.1
      68.0       1.0
      69.0      22.1
      70.0       4.1
      71.0      23.3
      72.0       1.6
      73.0      11.8
      74.0       1.4
      75.0       1.8
      83.0       4.0
      84.0      57.9
      85.0      10.3
      87.0       7.7
      89.0       3.9
      97.0       1.3
      98.0       1.3
      99.0      58.8
     100.0       4.1
     101.0       1.6
     116.0       4.4
     117.0      67.3
     118.0       4.6
     129.0       1.9
     144.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₂₄ O₂	0.05 ml : 0.5 ml CDCl₃
hexyl hexanoate

    Assign.     Shift(ppm)

      A             4.062
      B             2.291
      C             1.62
      D             1.32
      E             0.898
      F             0.893

     Hz     ppm     Int.

   1630.25   4.080    383
   1623.54   4.063    739
   1616.82   4.046    396
    923.34   2.311    380
    915.89   2.292    580
    911.87   2.282     30
    908.20   2.273    398
    530.40   1.328    429
    529.30   1.325    457
    527.59   1.321    732
    525.63   1.316    527
    523.68   1.311    715
    520.39   1.303    484
    373.90   0.936     33
    373.66   0.935     33
    365.84   0.916    426
    364.01   0.911    396
    358.89   0.899   1000
    357.06   0.894    893
    351.68   0.880    404
    350.10   0.877    313

in CDCl3