2-HEXYNOIC ACID(764-33-0) MS
Product Name2-HEXYNOIC ACID
CAS764-33-0
Molecular FormulaC6H8O2
Molecular Weight112.13
InChIInChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
InChIKey AKYAUBWOTZJUBI-UHFFFAOYSA-N
SmilesC(O)(=O)C#CCCC
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MassMS-IW-9150 2-hexynoic acid C6H8O2 (Mass of molecular ion: 112)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
16.0 3.2 18.0 1.8 22.0 1.2 26.0 3.8 27.0 34.1 28.0 9.0 29.0 24.8 31.0 3.1 32.0 1.3 37.0 5.0 38.0 9.7 39.0 55.9 40.0 65.7 41.0 23.9 42.0 20.1 43.0 3.0 44.0 95.1 45.0 1.2 49.0 1.5 50.0 6.4 51.0 7.7 52.0 2.8 53.0 41.9 54.0 2.3 55.0 1.3 56.0 1.1 57.0 1.1 61.0 2.4 62.0 3.1 63.0 3.7 65.0 7.0 66.0 4.4 67.0 100.0 68.0 14.4 69.0 1.3 71.0 1.7 95.0 2.8 113.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H8 O2 0.05 ml : 0.5 ml CDCl3 2-hexynoic acid 
Assign. Shift(ppm)
A 9.70 B 2.346 C 1.628 D 1.024
Hz ppm Int.3878.78 9.706 67 944.82 2.365 357 937.81 2.347 689 930.79 2.330 380 668.95 1.674 50 661.62 1.656 192 654.45 1.638 366 647.13 1.620 372 642.85 1.609 24 639.95 1.602 209 632.78 1.584 50 416.72 1.043 577 414.28 1.037 51 409.39 1.025 1000 401.92 1.006 506
in CDCl3
liquid film
