CYCLODODECANONE(830-13-7) IR1
Product NameCYCLODODECANONE
CAS830-13-7
Molecular FormulaC12H22O
Molecular Weight182.3
InChIInChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
InChIKey SXVPOSFURRDKBO-UHFFFAOYSA-N
SmilesC1(=O)CCCCCCCCCCC1
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MassMS-NW-4529 cyclododecanone C12H22O (Mass of molecular ion: 182)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.5 18.0 1.9 26.0 1.4 27.0 24.9 28.0 9.7 29.0 32.5 31.0 1.2 39.0 23.9 40.0 5.5 41.0 91.6 42.0 31.8 43.0 41.6 44.0 1.6 45.0 1.3 51.0 1.6 52.0 1.0 53.0 9.0 54.0 17.0 55.0 94.0 56.0 37.1 57.0 17.6 58.0 100.0 59.0 30.3 60.0 1.3 65.0 1.8 66.0 2.6 67.0 22.9 68.0 23.6 69.0 43.6 70.0 24.1 71.0 96.5 72.0 9.6 77.0 1.7 78.0 1.6 79.0 10.3 80.0 11.5 81.0 24.2 82.0 42.3 83.0 35.0 84.0 29.8 85.0 11.4 86.0 3.5 91.0 1.1 93.0 9.1 94.0 8.0 95.0 15.5 96.0 20.1 97.0 34.0 98.0 57.8 99.0 8.6 100.0 5.9 107.0 7.0 108.0 7.4 109.0 5.7 110.0 3.5 111.0 42.5 112.0 13.9 113.0 3.9 114.0 5.1 121.0 7.1 122.0 14.2 123.0 3.4 124.0 19.0 125.0 24.9 126.0 7.0 127.0 3.4 135.0 8.1 136.0 2.0 138.0 1.0 139.0 15.5 140.0 2.9 141.0 1.3 149.0 3.3 153.0 2.9 154.0 1.9 164.0 2.3 167.0 2.7 182.0 34.2 183.0 5.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H22 O 0.043 g : 0.5 ml CDCl3 cyclododecanone 
Assign. Shift(ppm)
A 2.46 B 1.72 C 1.30
Hz ppm Int.226.75 2.532 170 222.81 2.488 102 220.75 2.465 176 218.00 2.435 95 217.44 2.428 89 214.63 2.397 318 159.38 1.780 101 156.63 1.749 64 155.88 1.741 72 152.75 1.706 95 151.13 1.688 69 150.06 1.676 63 146.88 1.641 86 116.00 1.296 1000 107.88 1.205 56
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
