2,4-HEXADIYNE-1,6-DIOL(3031-68-3) MS
Product Name2,4-HEXADIYNE-1,6-DIOL
CAS3031-68-3
Molecular FormulaC6H6O2
Molecular Weight110.11
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
InChIKey JXMQYKBAZRDVTC-UHFFFAOYSA-N
SmilesC(O)C#CC#CCO
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MassMS-KW-0507 2,4-hexadiyne-1,6-diol C6H6O2 (Mass of molecular ion: 110)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
17.0 2.4 18.0 11.2 26.0 2.1 27.0 28.7 28.0 2.1 29.0 24.5 30.0 5.3 31.0 9.7 36.0 1.6 37.0 7.2 37.5 1.2 38.0 8.5 39.0 67.4 40.0 4.1 42.0 2.3 43.0 1.6 44.0 1.2 45.0 1.0 48.0 2.1 49.0 8.0 50.0 21.9 51.0 22.9 52.0 10.3 53.0 100.0 54.0 15.5 55.0 9.8 56.0 1.1 60.0 3.0 61.0 11.9 62.0 15.9 63.0 31.4 64.0 21.6 65.0 29.9 66.0 3.5 73.0 3.2 74.0 10.6 75.0 5.9 76.0 5.6 77.0 4.8 78.0 1.3 79.0 7.4 80.0 2.0 81.0 93.6 82.0 6.0 90.0 1.4 92.0 13.2 93.0 4.6 109.0 7.6 110.0 55.2 111.0 3.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 O2 0.040 g : 0.5 ml DMSO-d6 2,4-hexadiyne-1,6-diol 
Assign. Shift(ppm)
A 5.16 B 4.173
Hz ppm Int.1667.97 4.174 1000
in DMSO-d6
D2O
KBr disc
nujol mull
