5-METHYL-1-HEXYNE(2203-80-7) IR1
Product Name5-METHYL-1-HEXYNE
CAS2203-80-7
Molecular FormulaC7H12
Molecular Weight96.17
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
InChIKey HKNANEMUCJGPMS-UHFFFAOYSA-N
SmilesC#CCCC(C)C
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MassMS-NW-4576 5-methyl-1-hexyne C7H12 (Mass of molecular ion: 96)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 18.0 4.6 26.0 2.1 27.0 25.4 28.0 1.4 29.0 34.7 37.0 1.6 38.0 3.4 39.0 32.5 40.0 5.5 41.0 74.8 42.0 7.4 43.0 26.1 44.0 1.6 50.0 4.4 51.0 7.0 52.0 4.6 53.0 28.4 54.0 14.0 55.0 23.0 56.0 51.0 57.0 47.8 58.0 2.3 63.0 1.4 65.0 4.5 66.0 3.3 67.0 12.5 68.0 12.6 69.0 1.3 77.0 5.7 78.0 1.0 79.0 19.9 80.0 2.3 81.0 100.0 82.0 6.9 95.0 4.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H12 0.04 ml : 0.5 ml CDCl3 5-methyl-1-hexyne 
Assign. Shift(ppm)
A 2.18 B 1.912 C 1.65 D 1.42 E 0.903 J(A,B)=2.6HZ. J(C,E)=6.2HZ.
Hz ppm Int.205.25 2.292 57 204.69 2.286 48 202.75 2.264 63 201.88 2.255 53 197.81 2.209 106 197.13 2.202 104 195.06 2.178 134 193.44 2.160 30 190.75 2.130 75 189.94 2.121 61 187.94 2.099 111 173.63 1.939 175 171.06 1.911 244 168.31 1.880 122 154.63 1.727 30 154.13 1.721 30 153.44 1.714 35 147.38 1.646 36 146.69 1.638 30 140.75 1.572 30 138.19 1.543 71 137.00 1.530 78 131.19 1.465 120 130.00 1.452 155 124.25 1.388 84 122.94 1.373 104 117.19 1.309 37 115.56 1.291 31 83.69 0.935 1000 77.50 0.866 801
in CDCl3
liquid film
