1,2-Hexanediol(6920-22-5) MS

Product Name1,2-Hexanediol

CAS 6920-22-5

Molecular FormulaC6H14O2

Molecular Weight118.17

InChIInChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

InChIKey FHKSXSQHXQEMOK-UHFFFAOYSA-N

SmilesC(O)C(O)CCCC

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1,2-Hexanediol(6920-22-5) MS
Mass

MS-NW-9683          
1,2-hexanediol
C6H14O2             (Mass of molecular ion:    118)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.1
      18.0       1.0
      27.0       6.4
      28.0       1.6
      29.0       8.9
      31.0       8.7
      39.0       4.0
      41.0      48.3
      42.0       3.8
      43.0      22.7
      44.0       5.7
      45.0      11.6
      53.0       1.0
      55.0       6.7
      56.0       3.0
      57.0      11.2
      58.0       2.1
      59.0       1.3
      60.0       1.6
      61.0      17.8
      67.0       3.3
      69.0     100.0
      70.0       6.4
      71.0       1.2
      73.0       1.0
      82.0       1.0
      83.0       2.3
      86.0       4.4
      87.0      42.3
      88.0       2.4
     101.0       1.1

400 MHz in CDCl3

1,2-Hexanediol(6920-22-5) MS

¹H NMR	399.65 MHz
C₆ H₁₄ O₂	0.05 ml : 0.5 ml CDCl₃
1,2-hexanediol

    Assign.     Shift(ppm)

      A     *1      4.43
      B     *1      4.29
      C             3.65
      D     *2      3.592
      E     *2      3.396
      F             1.40
      G             1.31
      J             0.904

     Hz     ppm     Int.

   1769.17   4.427    109
   1715.70   4.294    121
   1450.20   3.629     78
   1442.87   3.611    174
   1431.52   3.582    213
   1429.44   3.577    199
   1366.09   3.419    209
   1358.03   3.399    199
   1354.74   3.390    185
   1346.80   3.370    141
    574.83   1.439    102
    573.85   1.436    100
    569.09   1.424    301
    562.87   1.409    585
    557.01   1.394    499
    551.15   1.380    206
    543.21   1.360    174
    537.84   1.346    244
    532.47   1.333    336
    528.32   1.322    335
    525.39   1.315    350
    524.54   1.313    361
    521.12   1.304    245
    519.41   1.300    270
    516.11   1.292    185
    507.20   1.270     55
    368.53   0.923    543
    364.99   0.914    313
    361.69   0.906   1000
    354.37   0.887    541

in CDCl3