10-UNDECYNOIC ACID(2777-65-3) MS
Product Name10-UNDECYNOIC ACID
CAS2777-65-3
Molecular FormulaC11H18O2
Molecular Weight182.26
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)
InChIKey OAOUTNMJEFWJPO-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCCCC#C
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MassMS-NW-8226 10-undecynoic acid C11H18O2 (Mass of molecular ion: 182)
Source Temperature: 130 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 1.5 27.0 14.9 28.0 3.7 29.0 14.2 31.0 1.7 39.0 18.9 40.0 4.1 41.0 46.0 42.0 6.7 43.0 20.0 44.0 1.3 45.0 9.4 51.0 2.8 52.0 1.9 53.0 12.8 54.0 43.1 55.0 65.4 56.0 5.8 57.0 5.6 58.0 2.3 59.0 10.0 60.0 28.3 61.0 2.4 65.0 3.9 66.0 3.7 67.0 55.5 68.0 34.1 69.0 18.1 70.0 3.9 71.0 4.3 72.0 1.5 73.0 12.9 74.0 1.6 77.0 3.9 78.0 1.5 79.0 18.1 80.0 17.0 81.0 100.0 82.0 29.1 83.0 17.7 84.0 7.6 85.0 4.6 86.0 1.3 87.0 3.7 91.0 2.8 92.0 1.2 93.0 12.0 94.0 11.1 95.0 45.9 96.0 13.4 97.0 9.4 98.0 3.4 99.0 2.9 100.0 2.5 101.0 2.9 105.0 1.3 107.0 9.2 108.0 4.1 109.0 11.4 110.0 3.0 111.0 3.0 112.0 2.5 113.0 1.4 120.0 2.4 121.0 5.2 122.0 14.9 123.0 6.1 124.0 4.9 125.0 4.6 126.0 4.5 127.0 2.9 135.0 2.8 136.0 3.3 139.0 1.0 140.0 2.1 149.0 2.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H18 O2 0.030 g : 0.5 ml CDCl3 10-undecynoic acid 
Assign. Shift(ppm)
A 10.7 B 2.346 C 2.180 D 1.941 E 1.630 F 1.518 G 1.39 J 1.32 J(C,D)=-2.6HZ
Hz ppm Int.4291.07 10.738 32 945.13 2.365 224 937.65 2.347 405 930.18 2.328 236 879.97 2.202 279 877.23 2.195 300 872.96 2.185 582 870.21 2.178 604 865.78 2.167 307 863.19 2.160 313 778.66 1.949 424 775.91 1.942 770 773.32 1.935 373 658.42 1.648 163 651.70 1.631 238 644.68 1.614 176 637.21 1.595 66 622.71 1.559 75 615.84 1.541 225 608.22 1.522 310 600.74 1.504 294 593.72 1.486 130 570.53 1.428 73 563.66 1.411 174 561.98 1.407 170 558.01 1.397 203 554.96 1.389 220 549.47 1.375 201 542.60 1.358 213 527.34 1.320 1000 503.08 1.259 31 501.86 1.256 33
in CDCl3
KBr disc
nujol mull
