3-TETRADECANONE(629-23-2) MS
Product Name3-TETRADECANONE
CAS629-23-2
Molecular FormulaC14H28O
Molecular Weight212.37
InChIInChI=1S/C14H28O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-13H2,1-2H3
InChIKey OCHYRSKMMMYUMI-UHFFFAOYSA-N
SmilesCCC(=O)CCCCCCCCCCC
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MassMS-KW-0540 3-tetradecanone C14H28O (Mass of molecular ion: 212)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.8 27.0 5.4 28.0 1.7 29.0 25.2 39.0 3.1 41.0 19.2 42.0 4.5 43.0 43.1 44.0 1.5 53.0 1.4 54.0 1.6 55.0 14.9 56.0 4.7 57.0 88.4 58.0 6.0 59.0 1.2 67.0 3.9 68.0 1.5 69.0 5.4 70.0 2.1 71.0 20.3 72.0 100.0 73.0 32.5 74.0 1.6 81.0 4.5 82.0 1.8 83.0 6.2 84.0 1.9 85.0 29.9 86.0 3.7 95.0 8.6 96.0 3.2 97.0 3.6 98.0 1.6 99.0 5.2 109.0 5.6 110.0 2.0 111.0 1.1 113.0 1.4 114.0 2.2 123.0 1.7 127.0 1.0 128.0 1.1 138.0 2.7 140.0 1.3 141.0 1.4 183.0 29.0 184.0 4.1 212.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C14H28O 0.039 g : 0.5 ml CDCl3 3-tetradecanone 
Assign. Shift(ppm)
A 2.418 B 2.390 C 1.569 D 1.26 E 1.050 F 0.879
Hz ppm Int.977.42 2.445 96 970.10 2.427 269 962.77 2.409 430 955.45 2.390 338 948.13 2.372 169 633.43 1.585 65 626.10 1.567 83 620.00 1.551 53 502.69 1.258 1000 426.76 1.068 381 419.44 1.050 723 411.99 1.031 356 363.90 0.911 31 358.16 0.896 160 351.45 0.880 460 344.49 0.862 185
in CDCl3
KBr disk
Nujol
