3-Hexyn-2,5-diol(3031-66-1) MS

Product Name3-Hexyn-2,5-diol

CAS 3031-66-1

Molecular FormulaC6H10O2

Molecular Weight114.14

InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3

InChIKey KDOWHHULNTXTNS-UHFFFAOYSA-N

SmilesCC(O)C#CC(O)C

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-1236          
3-hexyne-2,5-diol
C6H10O2             (Mass of molecular ion:    114)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       5.2
      17.0       1.0
      18.0       4.7
      19.0       1.1
      26.0       2.0
      27.0      14.3
      28.0       2.8
      29.0       8.8
      31.0       3.2
      37.0       1.2
      38.0       2.1
      39.0       8.8
      40.0       1.4
      41.0      16.2
      42.0       2.3
      43.0     100.0
      44.0       4.4
      45.0      13.1
      50.0       3.1
      51.0       4.8
      52.0       3.3
      53.0      24.4
      54.0       2.1
      55.0       8.8
      57.0       1.8
      61.0       1.2
      67.0       3.8
      69.0       6.1
      70.0       5.6
      71.0      27.1
      72.0       1.4
      77.0       1.3
      81.0      14.3
      82.0       1.2
      84.0       1.0
      85.0       2.4
      95.0       1.7
      96.0       1.3
      97.0       1.6
      99.0       7.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₀ O₂	0.04 ml : 0.5 ml CDCl₃
3-hexyne-2,5-diol

    Assign.     Shift(ppm)

      A             4.560
      B             4.16
      C             1.443

     Hz     ppm     Int.

    418.25   4.671     50
    412.13   4.602    174
    405.56   4.529    180
    399.44   4.461     55
    398.38   4.449     52
    372.06   4.155    161
    132.44   1.479   1000
    125.88   1.406    953

in CDCl3