1,2,3-Propanetriol 1-propanoate(624-47-5) MS

Product Name1,2,3-Propanetriol 1-propanoate

CAS 624-47-5

Molecular FormulaC6H12O4

Molecular Weight148.16

InChIInChI=1S/C6H12O4/c1-2-6(9)10-4-5(8)3-7/h5,7-8H,2-4H2,1H3

InChIKey AALUCPRYHRPMAG-UHFFFAOYSA-N

SmilesC(OC(=O)CC)C(O)CO

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Mass

MS-NW-1426          
alpha-monopropionin
C6H12O4             (Mass of molecular ion:    148)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       6.9
      18.0       1.8
      19.0       2.5
      26.0       1.2
      27.0       7.0
      28.0       3.1
      29.0      34.0
      31.0      10.0
      42.0       1.6
      43.0      13.6
      44.0      10.3
      45.0       2.6
      55.0       1.3
      56.0       3.4
      57.0     100.0
      58.0       3.6
      60.0       1.4
      61.0      14.6
      74.0       2.2
      75.0       8.1
      88.0       7.3
     100.0       1.8
     117.0      12.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₂ O₄	0.04 ml : 0.5 ml CDCl₃
alpha-monopropionin

    Assign.     Shift(ppm)

      A             5.
      B     *1      4.18
      C     *1      4.14
      D          4.09 to 3.12
      E             2.38
      F             1.15

     Hz     ppm     Int.

    387.50   4.327     35
    384.00   4.288     40
    383.13   4.278     36
    378.13   4.223     44
    376.81   4.208     35
    374.50   4.182    180
    373.81   4.174    182
    371.88   4.153    247
    369.06   4.121    330
    336.25   3.755     98
    327.19   3.654    186
    316.44   3.534     43
    225.13   2.514     80
    217.19   2.426    290
    215.00   2.401     59
    209.50   2.340    329
    207.44   2.317     66
    202.44   2.261    125
    110.06   1.229    423
    103.38   1.155    477
    102.75   1.148   1000
    102.25   1.142    633
     95.00   1.061    317

in CDCl3

liquid film

4880 A,200 M,liquid

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