METHYL 2-NONYNOATE(111-80-8) IR1
Product NameMETHYL 2-NONYNOATE
CAS111-80-8
Molecular FormulaC10H16O2
Molecular Weight168.23
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChIKey NTLJTUMJJWVCTL-UHFFFAOYSA-N
SmilesC(OC)(=O)C#CCCCCCC
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MassMS-IW-7355 methyl 2-nonynoate C10H16O2 (Mass of molecular ion: 168)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 11.6 18.0 3.6 26.0 2.9 27.0 31.7 28.0 12.3 29.0 40.2 30.0 2.1 31.0 5.6 32.0 3.8 33.0 4.5 37.0 2.0 38.0 7.7 39.0 38.9 40.0 7.6 41.0 76.0 42.0 23.8 43.0 81.4 44.0 7.7 45.0 3.9 50.0 5.1 51.0 12.6 52.0 10.7 53.0 25.9 54.0 8.6 55.0 51.7 56.0 8.4 57.0 3.3 58.0 1.1 59.0 32.7 60.0 1.1 61.0 2.3 62.0 1.2 63.0 3.1 64.0 1.1 65.0 11.8 66.0 31.6 67.0 73.8 68.0 21.8 69.0 45.5 70.0 9.0 71.0 5.2 73.0 1.1 74.0 4.2 75.0 1.2 77.0 16.2 78.0 5.4 79.0 100.0 80.0 17.7 81.0 40.1 82.0 10.7 83.0 4.4 84.0 2.4 85.0 6.4 87.0 3.5 91.0 10.1 92.0 2.3 93.0 35.3 94.0 17.8 95.0 15.8 96.0 2.8 97.0 14.9 98.0 21.4 99.0 15.0 100.0 44.3 101.0 3.1 103.0 1.0 105.0 2.3 106.0 1.2 107.0 30.4 108.0 16.2 109.0 37.6 110.0 3.8 111.0 23.1 112.0 6.1 113.0 7.5 114.0 1.8 117.0 1.1 121.0 16.4 122.0 1.7 125.0 19.2 126.0 3.9 127.0 1.5 135.0 5.2 136.0 6.5 137.0 56.7 138.0 6.1 139.0 20.5 140.0 6.4 153.0 7.7 167.0 1.2 169.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H16 O2 0.05 ml : 0.5 ml CDCl3 methyl 2-nonynoate 
Assign. Shift(ppm)
A 3.756 B 2.334 C 1.581 D 1.409 E 1.30 F 0.893
Hz ppm Int.1501.22 3.757 1000 940.31 2.353 192 933.11 2.335 370 926.03 2.318 202 646.36 1.618 33 639.28 1.600 95 632.20 1.582 117 631.47 1.581 122 624.15 1.562 113 616.82 1.544 49 577.27 1.445 36 572.02 1.432 37 570.19 1.427 65 568.36 1.423 62 563.35 1.410 73 562.50 1.408 75 561.16 1.405 65 557.74 1.396 45 554.93 1.389 66 547.73 1.371 37 536.87 1.344 33 530.88 1.329 67 527.47 1.320 57 524.17 1.312 132 521.24 1.305 207 517.82 1.296 148 516.48 1.293 124 514.04 1.287 115 510.86 1.279 91 506.96 1.269 46 364.14 0.912 180 357.30 0.895 422 350.22 0.877 194
in CDCl3
liquid film
