1,5-HEXADIYNE(628-16-0) 13C NMR
Product Name1,5-HEXADIYNE
CAS628-16-0
Molecular FormulaC6H6
Molecular Weight78.11
InChIInChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
InChIKey YFIBSNDOVCWPBL-UHFFFAOYSA-N
SmilesC#CCCC#C
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MassMS-NW-4647 1,5-hexadiyne C6H6 (Mass of molecular ion: 78)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.9 25.0 1.1 26.0 4.3 27.0 7.1 28.0 2.2 36.0 1.6 37.0 12.1 38.0 19.7 39.0 100.0 40.0 3.5 44.0 3.1 49.0 4.3 50.0 36.3 51.0 51.2 52.0 80.2 53.0 3.8 61.0 1.7 62.0 2.4 63.0 10.3 73.0 3.6 74.0 11.7 75.0 5.1 76.0 16.5 77.0 76.0 78.0 97.6 79.0 6.5 91.0 1.4 92.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H6 0.04 ml : 0.5 ml CDCl3 1,5-hexadiyne 
Assign. Shift(ppm)
A 2.430 B 2.056
Hz ppm Int.975.59 2.442 21 972.53 2.434 1000 971.19 2.431 885 969.85 2.427 759 825.20 2.065 69 824.46 2.063 185 823.00 2.060 253 822.27 2.058 437 821.90 2.057 525 820.68 2.054 205 819.70 2.052 158 818.48 2.048 54
in CDCl3
liquid film
