513-86-0

3-羟基-2-丁酮(513-86-0)Raman光谱

产品名称:3-羟基-2-丁酮

CAS:513-86-0

分子式:C4H8O2

分子量: 88.11

InChI:InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N

Smiles:CC(=O)C(O)C

Mass

MS-NW-4321          
acetoin
C4H8O2              (Mass of molecular ion:     88)

   Source Temperature: 230 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      14.0       2.2
      15.0      11.4
      18.0       2.5
      19.0       6.7
      26.0       1.5
      27.0      11.8
      28.0       1.7
      29.0       6.2
      31.0       1.3
      39.0       1.5
      41.0       1.5
      42.0       4.4
      43.0     100.0
      44.0       4.0
      45.0      97.8
      46.0       2.3
      54.0       1.2
      55.0       2.2
      57.0       2.7
      71.0       6.9
      72.0      20.8
      73.0       2.2
      87.0       2.0
      88.0       7.6
     114.0       4.6
     115.0       2.8

400 MHz in CDCl3

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₄ H₈ O₂	0.05 ml : 0.5 ml CDCl₃
acetoin

    Assign.     Shift(ppm)

      A             4.267
      B             3.91
      C             2.216
      D             1.389

     Hz     ppm     Int.

   1716.19   4.295     61
   1709.11   4.277    168
   1702.03   4.259    171
   1694.95   4.242     63
    898.07   2.248     21
    895.75   2.242     28
    885.74   2.217   1000
    566.41   1.418     29
    558.84   1.399    720
    551.64   1.381    739
    546.88   1.369     29

¹H NMR	89.56 MHz
C₄ H₈ O₂	0.05 ml : 0.5 ml CDCl₃
acetoin

    Assign.     Shift(ppm)

      A             4.255
      B             3.65
      C             2.209
      D             1.386

     Hz     ppm     Int.

    392.00   4.377     34
    385.13   4.301    104
    378.06   4.222    108
    370.69   4.140     40
    326.81   3.650    106
    198.06   2.212   1000
    197.75   2.209    994
    195.13   2.179     33
    194.69   2.174     35
    127.69   1.426    699
    125.44   1.401     40
    124.50   1.391     32
    120.56   1.347    662
    118.31   1.322     40

in CDCl3