2-Octynoic acid cis-3-hexen-1-yl ester(68698-58-8) MS
Product Name2-Octynoic acid cis-3-hexen-1-yl ester
CAS68698-58-8
Molecular FormulaC14H22O2
Molecular Weight222.32
InChIInChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6-
InChIKey ANJQMBWSXVCLTG-VURMDHGXSA-N
SmilesC(OCC/C=C\CC)(=O)C#CCCCCC
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MassMS-IW-7359 cis-3-hexenyl 2-octynoate C14H22O2 (Mass of molecular ion: 222)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.1 27.0 7.8 28.0 2.7 29.0 12.2 38.0 1.3 39.0 12.9 40.0 2.6 41.0 26.9 42.0 2.8 43.0 2.8 44.0 6.7 50.0 1.2 51.0 2.7 52.0 2.0 53.0 8.8 54.0 8.3 55.0 24.3 56.0 2.7 57.0 3.1 65.0 3.8 66.0 5.9 67.0 84.3 68.0 7.0 69.0 1.5 77.0 3.0 79.0 6.6 80.0 1.8 81.0 13.5 82.0 100.0 83.0 9.0 91.0 1.5 93.0 3.2 95.0 4.1 123.0 28.3 124.0 2.6 141.0 3.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H22 O2 0.05 ml : 0.5 ml CDCl3 cis-3-hexenyl 2-octynoate 
Assign. Shift(ppm)
A 5.525 B 5.319 C 4.143 D 2.417 E 2.324 F 2.062 G 1.580 J 1.38 K 1.33 L 0.976 M 0.907
Hz ppm Int.2221.80 5.560 40 2215.94 5.545 45 2214.48 5.542 81 2212.77 5.537 58 2210.94 5.533 54 2209.47 5.529 36 2207.15 5.523 47 2205.32 5.519 66 2203.74 5.515 102 2202.27 5.511 57 2197.88 5.500 30 2196.41 5.496 52 2137.82 5.350 50 2131.96 5.335 57 2130.49 5.331 103 2128.78 5.327 70 2127.08 5.323 45 2124.76 5.317 38 2123.17 5.313 55 2121.34 5.308 64 2119.63 5.304 80 2118.16 5.301 45 2112.30 5.286 40 1662.72 4.161 316 1659.06 4.152 33 1655.76 4.144 615 1648.68 4.126 323 977.17 2.446 71 976.44 2.444 71 975.71 2.442 72 970.21 2.428 193 969.48 2.426 193 968.75 2.424 195 962.89 2.410 193 962.16 2.408 189 961.55 2.406 186 955.81 2.392 70 955.20 2.391 69 954.47 2.389 67 936.04 2.343 308 928.83 2.325 611 921.63 2.307 328 840.21 2.103 34 839.48 2.101 32 838.75 2.099 35 832.76 2.084 133 831.91 2.082 123 831.18 2.080 131 825.32 2.066 197 824.46 2.063 183 823.73 2.062 195 817.75 2.047 139 817.02 2.045 129 816.28 2.043 138 810.30 2.028 39 809.57 2.026 36 808.84 2.024 39 647.09 1.620 42 640.38 1.603 125 632.69 1.584 176 625.24 1.565 163 618.04 1.547 70 569.95 1.427 35 568.73 1.424 36 562.74 1.409 93 559.57 1.401 102 555.66 1.391 110 553.83 1.386 120 551.15 1.380 101 549.56 1.376 86 546.51 1.368 147 544.07 1.362 120 540.65 1.353 162 539.79 1.351 161 536.13 1.342 62 534.30 1.337 143 533.81 1.336 139 532.71 1.333 134 528.69 1.323 65 526.73 1.318 111 526.25 1.317 109 521.61 1.306 32 519.90 1.301 53 518.92 1.299 52 517.94 1.296 57 397.58 0.995 562 390.14 0.977 1000 382.57 0.958 527 369.14 0.924 405 361.94 0.906 737 357.06 0.894 76 354.74 0.888 294
in CDCl3
liquid film
