ETHYL 2-OCTYNOATE(10519-20-7) IR1
Product NameETHYL 2-OCTYNOATE
CAS10519-20-7
Molecular FormulaC10H16O2
Molecular Weight168.23
InChIInChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3
InChIKey QPMDWYXUSMRVKT-UHFFFAOYSA-N
SmilesC(OCC)(=O)C#CCCCCC
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MassMS2015-05143CW ethyl 2-octynoate C10H16O2 (Mass of molecular ion: 168)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
18.0 1.8 26.0 1.2 27.0 10.8 28.0 12.8 29.0 26.3 32.0 3.4 38.0 2.6 39.0 11.9 40.0 2.5 41.0 20.9 42.0 2.7 43.0 5.4 44.0 2.1 45.0 3.4 50.0 1.5 51.0 3.7 52.0 2.7 53.0 7.9 54.0 2.5 55.0 28.0 56.0 4.1 57.0 5.9 63.0 1.4 65.0 4.2 66.0 18.3 67.0 36.1 68.0 8.6 69.0 3.5 70.0 1.6 71.0 2.0 77.0 5.3 78.0 1.0 79.0 15.4 80.0 9.9 81.0 14.1 82.0 2.8 83.0 3.6 84.0 22.2 85.0 5.6 86.0 8.0 91.0 3.9 93.0 19.7 94.0 12.0 95.0 61.1 96.0 5.2 97.0 10.2 98.0 4.9 99.0 4.0 107.0 3.8 108.0 1.6 109.0 1.0 110.0 1.6 111.0 15.7 112.0 9.9 113.0 3.3 114.0 4.7 121.0 6.9 122.0 8.2 123.0 100.0 124.0 8.8 125.0 14.8 126.0 1.8 139.0 13.5 140.0 6.4 141.0 1.9 153.0 1.4
400 MHz in CDCl3
in DMSO-d6
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1H NMR 399.65 MHz C10 H16 O2 0.05 ml : 0.5 ml CDCl3 ethyl 2-octynoate 
Assign. Shift(ppm)
A 4.215 B 2.329 C 1.587 D 1.39 E 1.34 F 1.307 G 0.908
Hz ppm Int.1695.31 4.242 175 1688.23 4.225 504 1681.03 4.207 504 1673.95 4.189 182 938.23 2.348 274 931.15 2.330 544 923.95 2.312 300 649.66 1.626 44 642.82 1.609 128 635.25 1.590 182 627.81 1.571 164 620.48 1.553 70 571.53 1.431 36 570.31 1.428 38 564.45 1.413 96 561.16 1.405 103 557.25 1.395 121 555.42 1.390 130 552.86 1.384 108 551.27 1.380 101 548.95 1.374 150 548.10 1.372 156 545.53 1.366 122 544.43 1.363 86 542.11 1.357 173 535.52 1.340 162 534.18 1.337 155 529.42 1.325 603 522.34 1.307 1000 515.14 1.289 536 369.75 0.926 375 362.67 0.908 668 355.47 0.890 280
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in CDCl3
in DMSO-d6
liquid film
