1757-42-2

DL-3-甲基環(huán)戊酮(1757-42-2)質(zhì)譜(MS)

產(chǎn)品名稱:DL-3-甲基環(huán)戊酮

CAS:1757-42-2

分子式:C6H10O

分子量: 98.14

InChI:InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3

InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N

Smiles:C1(=O)CCC(C)C1

Mass

MS-NW-5634          
(+-)-3-methylcyclopentanone
C6H10O              (Mass of molecular ion:     98)

   Source Temperature: 280 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      14.0       1.2
      15.0       3.0
      18.0       1.9
      26.0       5.3
      27.0      28.1
      28.0      43.7
      29.0      15.8
      37.0       1.9
      38.0       4.1
      39.0      30.3
      40.0       8.2
      41.0      63.9
      42.0      91.3
      43.0       7.1
      50.0       2.8
      51.0       3.3
      52.0       1.3
      53.0       6.1
      54.0       2.9
      55.0      71.4
      56.0      46.5
      57.0       2.9
      67.0       1.5
      69.0     100.0
      70.0      11.1
      71.0       1.0
      83.0      10.8
      97.0       1.2
      98.0      73.7
      99.0       5.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₆ H₁₀ O	0.05 ml : 0.5 ml CDCl₃
(+-)-3-methylcyclopentanone

    Assign.     Shift(ppm)

      A             2.35
      B             2.31
      C             2.27
      D             2.17
      E             2.13
      F             1.783
      G             1.520
      J             1.135
     
     ASSIGNED BY H-H COSY

     Hz     ppm     Int.

    934.45   2.339    124
    932.74   2.334    116
    915.16   2.290    104
    914.43   2.289    120
    913.57   2.286    113
    907.59   2.271    104
    872.92   2.185    122
    866.82   2.169    146
    865.36   2.166    178
    858.28   2.148    116
    857.91   2.147    117
    856.81   2.144    150
    851.93   2.132    106
    607.30   1.520    139
    456.54   1.143    912
    454.10   1.137     87
    450.07   1.127   1000
    447.63   1.121     77
    443.73   1.111     26

in CDCl3