4-ETHYL-1-HEXYN-3-OL(51277-03-3) MS
Product Name4-ETHYL-1-HEXYN-3-OL
CAS51277-03-3
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-4-7(5-2)8(9)6-3/h3,7-9H,4-5H2,1-2H3
InChIKey OLXSSIGLMQHXHR-UHFFFAOYSA-N
SmilesC#CC(O)C(CC)CC
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MassMS-NW-3531 4-ethyl-1-hexyn-3-ol C8H14O (Mass of molecular ion: 126)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.0 18.0 1.3 26.0 2.2 27.0 17.0 28.0 1.4 29.0 21.9 38.0 1.0 39.0 9.5 40.0 1.3 41.0 25.4 42.0 7.3 43.0 100.0 44.0 3.2 50.0 1.0 51.0 2.3 53.0 3.5 54.0 1.0 55.0 26.0 56.0 19.1 57.0 7.0 65.0 1.2 66.0 1.3 67.0 2.9 69.0 7.5 70.0 17.9 71.0 26.7 72.0 2.3 77.0 3.6 79.0 3.6 80.0 1.0 81.0 1.2 83.0 7.3 84.0 13.5 85.0 1.1 91.0 1.0 93.0 3.5 95.0 1.4 97.0 8.8 98.0 4.4 111.0 3.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 O 0.04 ml : 0.5 ml CDCl3 4-ethyl-1-hexyn-3-ol 
Assign. Shift(ppm)
A 4.411 B 2.442 C 2.07 D 1.97 to 1.12 E 0.933 J(A,B)=2.2HZ.
Hz ppm Int.398.50 4.450 91 396.31 4.426 138 394.25 4.403 140 392.06 4.378 100 219.88 2.456 763 217.69 2.431 777 185.31 2.070 563 147.06 1.643 53 145.56 1.626 40 143.94 1.608 53 142.75 1.594 53 141.38 1.579 82 138.88 1.551 120 138.06 1.542 123 137.13 1.532 142 136.75 1.527 140 135.56 1.514 189 134.44 1.502 207 131.19 1.465 304 130.38 1.456 287 129.94 1.451 283 128.56 1.436 290 126.06 1.408 131 124.06 1.386 169 122.25 1.366 113 118.94 1.329 44 117.63 1.314 37 115.13 1.286 41 94.94 1.061 32 90.19 1.008 411 89.44 0.999 381 84.19 0.941 507 83.44 0.932 1000 81.00 0.905 213 77.69 0.868 217 76.81 0.858 289 75.88 0.848 225 74.25 0.830 105
in CDCl3
liquid film
