4-HEPTYN-2-OL(19781-81-8) MS
Product Name4-HEPTYN-2-OL
CAS19781-81-8
Molecular FormulaC7H12O
Molecular Weight112.17
InChIInChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3
InChIKey CXVIEBMEWKSONY-UHFFFAOYSA-N
SmilesCC(O)CC#CCC
-
MassMS-NW-2211 4-heptyn-2-ol C7H12O (Mass of molecular ion: 112)
Source Temperature: 270 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 3.1 18.0 1.9 19.0 3.7 26.0 1.2 27.0 13.2 28.0 1.1 29.0 4.4 31.0 1.3 38.0 2.2 39.0 18.3 40.0 16.1 41.0 29.0 42.0 10.5 43.0 23.9 44.0 1.7 45.0 82.8 46.0 1.8 50.0 2.9 51.0 5.6 52.0 3.9 53.0 41.1 54.0 2.2 55.0 3.5 57.0 1.4 62.0 1.3 63.0 2.3 65.0 4.5 66.0 5.1 67.0 79.7 68.0 100.0 69.0 8.2 70.0 3.3 77.0 3.6 79.0 3.8 82.0 1.2 83.0 1.4 94.0 1.1 97.0 8.7
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H12 O 0.04 ml : 0.5 ml CDCl3 4-heptyn-2-ol 
Assign. Shift(ppm)
A 3.90 B 2.29 C 2.18 D 2.207 E 1.237 F 1.15
Hz ppm Int.358.00 3.998 48 352.63 3.938 60 351.81 3.929 83 346.44 3.869 79 345.63 3.860 67 340.25 3.800 51 213.44 2.384 42 212.13 2.369 63 210.69 2.353 123 209.88 2.344 142 208.25 2.326 159 206.88 2.310 69 205.75 2.298 130 205.38 2.294 128 203.44 2.272 146 202.13 2.257 140 201.56 2.251 186 199.44 2.227 152 197.63 2.207 232 194.56 2.173 95 194.00 2.167 102 192.31 2.148 120 191.75 2.142 132 190.75 2.130 43 189.56 2.117 81 186.63 2.084 42 185.06 2.067 49 184.44 2.060 49 182.69 2.040 32 113.94 1.273 950 110.56 1.235 40 107.75 1.204 1000 105.38 1.177 62 104.06 1.162 33 103.94 1.161 33 103.63 1.158 32 101.38 1.132 870 100.75 1.125 298 97.75 1.092 34 93.69 1.047 170 93.06 1.040 117
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
