3070-53-9

1，6-庚二烯(3070-53-9)Raman光谱

产品名称:1，6-庚二烯

CAS:3070-53-9

分子式:C7H12

分子量: 96.17

InChI:InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2

InChIKey: GEAWFZNTIFJMHR-UHFFFAOYSA-N

Smiles:C=CCCCC=C

Mass

MS-NW-3001          
1,6-heptadiene
C7H12               (Mass of molecular ion:     96)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.1
      26.0       1.7
      27.0      19.9
      28.0       1.9
      29.0      33.1
      38.0       1.9
      39.0      36.4
      40.0       5.3
      41.0      20.3
      42.0       3.8
      50.0       1.5
      51.0       2.6
      52.0       1.3
      53.0      17.8
      54.0     100.0
      55.0      71.4
      56.0       3.3
      65.0       1.8
      66.0       2.5
      67.0      39.2
      68.0      22.0
      69.0       1.2
      77.0       1.2
      79.0       2.1
      81.0      37.4
      82.0       2.4
      95.0       2.1
      96.0       2.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₂	0.16 ml : 0.5 ml CDCl₃
1,6-heptadiene

    Assign.     Shift(ppm)

      A             5.78
      B             4.97
      C             4.93
      D             2.05
      E             1.49

     Hz     ppm     Int.

    540.13   6.031    104
    533.63   5.959    212
    530.06   5.919    121
    527.06   5.885    121
    523.63   5.847    277
    516.44   5.767    347
    513.00   5.729    211
    509.81   5.693    188
    508.56   5.679     55
    506.50   5.656    423
    500.00   5.583    225
    457.75   5.112    196
    456.31   5.096    436
    455.38   5.085    484
    454.88   5.080    395
    454.00   5.070    836
    452.56   5.054    437
    448.94   5.013    373
    447.81   5.001    720
    446.63   4.987    558
    445.50   4.975    417
    444.38   4.962    239
    440.50   4.919    125
    439.13   4.904    439
    437.88   4.890    841
    436.81   4.878   1000
    435.50   4.863    583
    197.25   2.203    101
    196.13   2.190    184
    194.88   2.176    198
    189.56   2.117    421
    188.31   2.103    612
    187.00   2.088    475
    181.06   2.022    662
    175.94   1.965    218
    174.69   1.951    350
    173.94   1.943    331
    172.56   1.927    208
    147.06   1.643    169
    145.38   1.624    183
    141.81   1.584     65
    140.50   1.569    247
    138.63   1.548    384
    134.00   1.497    135
    131.56   1.469    424
    129.44   1.446    114
    126.63   1.414     94
    125.06   1.397    157
    124.44   1.390    171
    123.13   1.375    177
    117.94   1.317     59
    116.00   1.296     59

in CDCl3