18402-90-9

3,5-Heptadien-2-one, (3E,5E)- (9CI)(18402-90-9) MS

Product Name3,5-Heptadien-2-one, (3E,5E)- (9CI)

CAS 18402-90-9

Molecular FormulaC7H10O

Molecular Weight110.15

InChIInChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+

InChIKey SWGLACWOVFCDQS-VNKDHWASSA-N

SmilesCC(=O)/C=C/C=C/C

Request For Quotation

¹HNMR

¹³CNMR

IR1

3,5-Heptadien-2-one, (3E,5E)- (9CI)(18402-90-9) MS
Mass

MS-NW-3135          
trans,trans-3,5-heptadien-2-one
C7H10O              (Mass of molecular ion:    110)

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

      15.0       4.3
      18.0       1.3
      26.0       1.3
      27.0       6.3
      28.0       1.9
      29.0       1.3
      37.0       1.3
      38.0       3.2
      39.0      22.8
      40.0       4.4
      41.0      37.5
      42.0       1.8
      43.0      37.4
      44.0       1.0
      50.0       2.4
      51.0       3.9
      52.0       1.6
      53.0       3.1
      55.0       2.9
      62.0       1.5
      63.0       2.4
      65.0      11.0
      66.0       4.1
      67.0      56.7
      68.0       3.5
      77.0       2.0
      79.0       1.4
      81.0       1.1
      83.0       2.2
      91.0       2.1
      95.0     100.0
      96.0       6.8
      98.0       1.0
     109.0       6.0
     110.0      31.8
     111.0       2.8
     162.0       1.1

400 MHz in CDCl3

3,5-Heptadien-2-one, (3E,5E)- (9CI)(18402-90-9) MS

¹H NMR	399.65 MHz
C₇ H₁₀ O	0.05 ml : 0.5 ml CDCl₃
trans,trans-3,5-heptadien-2-one

    Assign.     Shift(ppm)

      A             7.107
      B             6.21
      C             6.19
      D             6.042
      E             2.258
      F             1.873
     
     ASSIGNED BY H-H AND C-H COSY.
     J(A,D)=15.1HZ

     Hz     ppm     Int.

   2853.52   7.141     45
   2850.10   7.132     38
   2847.41   7.125     34
   2843.87   7.116     48
   2838.01   7.102     47
   2834.72   7.094     36
   2832.28   7.087     33
   2830.81   7.084     32
   2828.25   7.077     53
   2488.16   6.226     47
   2486.94   6.223     72
   2484.99   6.218    236
   2481.08   6.209    119
   2478.64   6.203    123
   2477.29   6.199    221
   2475.83   6.195     60
   2474.00   6.191     44
   2463.50   6.165     34
   2461.91   6.161     36
   2422.24   6.061    136
   2407.10   6.024    130
    902.59   2.259   1000
    751.10   1.880    347
    749.76   1.877    231
    745.85   1.867    309

in CDCl3

liquid film

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