三羥甲基丙烷(77-99-6)Raman光譜

產(chǎn)品名稱:三羥甲基丙烷

CAS:77-99-6

分子式:C6H14O3

分子量: 134.17

InChI:InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

InChIKey: ZJCCRDAZUWHFQH-UHFFFAOYSA-N

Smiles:C(O)C(CC)(CO)CO

Mass

MS-NW-0219          
2-ethyl-2-hydroxymethyl-1,3-propanediol
C6H14O3             (Mass of molecular ion:    134)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      15.0       2.1
      19.0       6.3
      26.0       1.0
      27.0      17.2
      28.0       3.4
      29.0      42.5
      30.0       1.1
      31.0      33.5
      39.0      15.5
      40.0       3.2
      41.0      43.0
      42.0       5.7
      43.0      23.7
      44.0      14.6
      45.0       6.4
      47.0       2.4
      51.0       1.0
      53.0       7.1
      54.0       2.1
      55.0      33.8
      56.0       5.0
      57.0     100.0
      58.0       8.7
      59.0       1.4
      61.0       2.3
      65.0       1.3
      67.0       9.4
      68.0      14.5
      69.0       8.5
      70.0      11.2
      71.0      22.2
      72.0       1.7
      73.0       2.3
      81.0       1.1
      83.0       5.5
      84.0       1.2
      85.0       7.4
      86.0      51.2
      87.0       3.3
      98.0       1.4
      99.0       1.2
     117.0       1.3
     135.0       2.7

90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₁₄ O₃	0.044 g : 0.5 ml D₂O
2-ethyl-2-hydroxymethyl-1,3-propanediol

    Assign.     Shift(ppm)

      B             3.507
      C             1.31
      D             0.86
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    314.19   3.509   1000
    122.75   1.371     56
    117.25   1.310     29
    114.88   1.283     87
    108.81   1.215     38
    107.38   1.199     37
     83.44   0.932    102
     76.63   0.856    176
     68.69   0.767     47

in D2O