METHYL 2-OCTYNOATE(111-12-6) MS
Product NameMETHYL 2-OCTYNOATE
CAS111-12-6
Molecular FormulaC9H14O2
Molecular Weight154.21
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey FRLZQXRXIKQFNS-UHFFFAOYSA-N
SmilesC(OC)(=O)C#CCCCCC
-
MassMS-IW-5090 methyl 2-octynoate C9H14O2 (Mass of molecular ion: 154)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 5.3 26.0 1.4 27.0 15.9 28.0 4.9 29.0 38.1 30.0 1.1 31.0 1.2 37.0 1.4 38.0 6.1 39.0 25.2 40.0 4.7 41.0 49.6 42.0 11.5 43.0 8.8 44.0 1.0 45.0 2.4 50.0 3.3 51.0 7.0 52.0 5.8 53.0 23.1 54.0 5.7 55.0 59.1 56.0 10.9 57.0 15.6 58.0 1.0 59.0 26.7 61.0 1.0 63.0 2.0 65.0 9.0 66.0 29.7 67.0 45.1 68.0 17.6 69.0 15.1 70.0 4.0 71.0 2.2 73.0 1.2 74.0 3.0 77.0 9.4 78.0 1.9 79.0 48.4 80.0 16.3 81.0 23.5 82.0 5.9 83.0 3.2 84.0 1.1 85.0 6.7 87.0 1.3 91.0 4.9 93.0 32.2 94.0 24.3 95.0 100.0 96.0 9.4 97.0 16.5 98.0 18.8 99.0 13.9 100.0 17.9 101.0 1.1 107.0 11.0 108.0 1.1 109.0 1.4 111.0 18.9 112.0 5.8 113.0 3.2 121.0 8.6 122.0 13.1 123.0 72.9 124.0 6.6 125.0 16.5 126.0 5.8 139.0 13.6 140.0 1.2 153.0 3.0 155.0 1.1
400 MHz in CDCl3
-
1H NMR 399.65 MHz C9 H14 O2 0.05 ml : 0.5 ml CDCl3 methyl 2-octynoate 
Assign. Shift(ppm)
A 3.757 B 2.336 C 1.586 D 1.39 E 1.34 F 0.910
Hz ppm Int.1501.71 3.758 1000 941.04 2.355 217 933.84 2.337 406 926.76 2.319 231 649.54 1.626 32 642.82 1.609 93 635.13 1.590 129 627.69 1.571 121 620.48 1.553 53 565.31 1.415 69 562.13 1.407 74 558.11 1.397 82 556.27 1.392 90 553.71 1.386 73 552.12 1.382 67 549.80 1.376 102 548.95 1.374 110 546.51 1.368 86 542.97 1.359 120 542.24 1.357 117 538.45 1.348 51 536.62 1.343 110 535.03 1.339 102 531.01 1.329 52 529.05 1.324 86 528.44 1.323 83 522.09 1.307 43 521.24 1.305 42 520.26 1.302 45 370.36 0.927 285 366.82 0.918 59 363.16 0.909 480 358.15 0.897 59 355.96 0.891 210
in CDCl3
liquid film
