Sodium octanoate(1984-06-1) IR2
Product NameSodium octanoate
CAS1984-06-1
Molecular FormulaC8H15NaO2
Molecular Weight166.19
InChIInChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
InChIKey BYKRNSHANADUFY-UHFFFAOYSA-M
SmilesC(CC([O-])=O)CCCCC.[Na+]
90 MHz in D2O
-
1H NMR 89.56 MHz C8 H15 Na O2 0.044 g : 0.5 ml D2O sodium octanoate 
Assign. Shift(ppm)
A 2.16 B 1.66 to 1.32 C 1.29 D 0.88
Hz ppm Int.202.00 2.256 90 201.06 2.245 95 199.13 2.224 61 198.63 2.218 62 194.69 2.174 245 187.00 2.088 214 184.25 2.058 43 183.69 2.052 39 183.19 2.046 34 182.50 2.038 31 152.69 1.705 36 152.31 1.701 36 151.75 1.695 39 151.44 1.691 38 151.13 1.688 38 150.69 1.683 40 150.00 1.675 40 149.50 1.670 42 149.00 1.664 47 148.06 1.654 58 145.31 1.623 92 144.81 1.617 89 144.25 1.611 88 143.63 1.604 88 143.50 1.603 88 143.19 1.599 88 143.00 1.597 88 142.25 1.589 88 140.31 1.567 105 139.63 1.560 110 138.69 1.549 115 138.38 1.546 117 137.75 1.539 122 136.75 1.527 129 136.63 1.526 129 135.38 1.512 117 134.69 1.504 114 134.13 1.498 115 133.81 1.495 117 133.06 1.486 119 132.50 1.480 118 132.13 1.476 120 131.44 1.468 123 130.44 1.457 128 130.00 1.452 129 128.56 1.436 121 127.81 1.428 121 115.38 1.289 1000 101.94 1.139 67 101.25 1.131 62 100.69 1.125 59 99.19 1.108 46 98.88 1.105 46 98.38 1.099 45 97.06 1.084 39 96.75 1.081 39 95.81 1.070 37 95.00 1.061 36 94.69 1.058 36 94.38 1.054 37 93.75 1.047 37 93.13 1.040 37 92.69 1.035 39 92.44 1.033 39 92.06 1.028 38 91.44 1.021 40 90.63 1.012 43 89.50 1.000 47 83.81 0.936 183 82.13 0.918 170 81.50 0.911 167 78.38 0.876 522 73.94 0.826 107 73.63 0.823 107 72.44 0.809 126 69.00 0.771 52
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
