OCTADECANEDIOIC ACID(871-70-5) MS
Product NameOCTADECANEDIOIC ACID
CAS871-70-5
Molecular FormulaC18H34O4
Molecular Weight314.46
InChIInChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
InChIKey BNJOQKFENDDGSC-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCCCCCCCCCCCC(O)=O
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MassMS-IW-3635 octadecanedioic acid C18H34O4 (Mass of molecular ion: 314)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 4.1 27.0 2.8 28.0 1.4 29.0 7.2 39.0 2.5 41.0 22.2 42.0 4.6 43.0 21.8 45.0 3.9 53.0 1.6 54.0 2.6 55.0 35.7 56.0 6.1 57.0 16.2 58.0 1.4 59.0 2.9 60.0 17.8 61.0 3.6 67.0 6.2 68.0 4.8 69.0 23.1 70.0 5.0 71.0 9.1 73.0 24.6 74.0 3.6 79.0 1.7 80.0 2.8 81.0 7.2 82.0 5.3 83.0 17.9 84.0 44.2 85.0 7.6 87.0 5.0 93.0 2.2 94.0 3.9 95.0 6.7 96.0 5.6 97.0 15.1 98.0 100.0 99.0 11.4 100.0 1.3 101.0 3.3 107.0 2.1 108.0 3.7 109.0 3.9 110.0 3.0 111.0 8.2 112.0 35.9 113.0 4.8 114.0 1.2 115.0 3.6 116.0 1.5 121.0 3.9 122.0 2.3 123.0 2.7 124.0 1.8 125.0 4.6 126.0 12.1 127.0 2.4 129.0 7.5 130.0 8.7 135.0 3.1 136.0 1.3 137.0 1.7 138.0 1.6 139.0 2.7 140.0 7.3 141.0 1.4 143.0 2.2 144.0 2.1 149.0 1.9 151.0 1.1 152.0 1.3 153.0 1.8 154.0 6.2 155.0 1.1 157.0 1.3 163.0 1.0 166.0 1.0 167.0 1.2 168.0 2.7 171.0 3.2 172.0 1.1 181.0 1.3 182.0 1.8 185.0 2.9 194.0 1.8 195.0 1.5 196.0 1.6 210.0 1.3 213.0 1.0 227.0 3.6 236.0 2.2 237.0 3.7 241.0 1.0 250.0 2.9 270.0 23.0 271.0 4.4 278.0 9.9 279.0 2.1 296.0 14.0 297.0 3.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C18 H34 O4 0.031 g : 0.5 ml DMSO-d6 octadecanedioic acid 
Assign. Shift(ppm)
A 12. B 2.177 C 1.478 D 1.24
Hz ppm Int.877.92 2.197 88 870.41 2.178 178 863.08 2.160 100 598.40 1.498 39 591.44 1.480 58 584.48 1.463 41 494.37 1.238 1000
in DMSO-d6
KBr disc
nujol mull
