Octanoic acid(124-07-2) Raman
Product NameOctanoic acid
CAS124-07-2
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCC
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MassMS-NW-0835 octanoic acid C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.5 27.0 14.9 28.0 9.6 29.0 18.6 31.0 1.3 32.0 2.2 39.0 10.6 40.0 1.6 41.0 25.8 42.0 7.3 43.0 40.4 44.0 1.2 45.0 5.9 53.0 1.8 54.0 1.0 55.0 23.0 56.0 7.1 57.0 8.9 59.0 3.3 60.0 100.0 61.0 12.7 67.0 1.9 69.0 9.9 70.0 1.6 73.0 64.4 74.0 6.3 82.0 3.4 83.0 3.9 84.0 20.0 85.0 22.3 86.0 1.3 87.0 12.6 88.0 1.0 97.0 1.7 98.0 2.3 101.0 18.6 102.0 1.6 115.0 8.4 144.0 3.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O2 0.05 ml : 0.5 ml CDCl3 octanoic acid 
Assign. Shift(ppm)
A 11.6 B 2.338 C 1.63 D 1.29 E 0.885
Hz ppm Int.1043.99 11.657 125 218.12 2.436 121 217.31 2.427 125 214.60 2.397 52 210.72 2.353 351 206.25 2.303 68 203.39 2.271 283 200.10 2.235 46 198.78 2.220 33 198.49 2.217 31 197.97 2.211 28 197.61 2.207 27 146.12 1.632 142 116.82 1.305 1000 84.16 0.940 209 79.03 0.883 524 73.02 0.816 150
in CDCl3
liquid film
