Butylparaben(94-26-8) IR3
Product NameButylparaben
CAS94-26-8
Molecular FormulaC11H14O3
Molecular Weight194.23
InChIInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
InChIKey QFOHBWFCKVYLES-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)C1=CC=C(O)C=C1
-
MassMS-NW-0368 butyl p-hydroxybenzoate C11H14O3 (Mass of molecular ion: 194)
Source Temperature: 140 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 2.7 29.0 4.4 38.0 1.1 39.0 8.7 41.0 4.5 53.0 1.3 55.0 1.7 56.0 3.9 63.0 2.6 64.0 2.1 65.0 14.3 92.0 2.2 93.0 13.1 94.0 1.4 95.0 1.2 120.0 1.5 121.0 99.1 122.0 9.2 138.0 100.0 139.0 17.4 140.0 1.6 151.0 1.4 194.0 15.3 195.0 1.9
90 MHz in CDCl3
-
1H NMR 89.56 MHz C11 H14 O3 0.044 g : 0.5 ml CDCl3 butyl p-hydroxybenzoate 
Assign. Shift(ppm)
A 7.945 B 7.38 C 6.912 D 4.309 E 1.72 F 1.46 G 0.98
Hz ppm Int.719.19 8.031 68 716.44 8.000 707 714.38 7.977 208 709.69 7.925 212 707.56 7.901 859 704.88 7.871 98 660.69 7.378 698 625.88 6.989 103 623.19 6.959 1000 621.06 6.935 250 616.38 6.883 213 614.25 6.859 822 611.56 6.829 85 392.63 4.384 297 386.25 4.313 789 379.88 4.242 401 169.63 1.895 38 165.25 1.846 63 163.19 1.823 109 160.94 1.798 69 158.94 1.775 62 156.63 1.749 209 154.50 1.726 131 150.25 1.678 194 149.50 1.670 196 147.88 1.652 138 146.19 1.633 87 143.94 1.608 121 142.56 1.592 120 141.44 1.580 145 140.81 1.573 147 138.88 1.551 45 136.63 1.526 113 135.13 1.509 164 133.38 1.490 168 132.00 1.474 59 130.81 1.461 70 129.38 1.445 143 126.63 1.414 155 125.19 1.398 81 124.25 1.388 52 123.75 1.382 49 122.94 1.373 61 120.00 1.340 137 118.94 1.329 77 113.44 1.267 57 93.00 1.039 433 89.13 0.996 50 86.50 0.966 902 85.19 0.952 303 80.19 0.896 134 78.94 0.882 182 77.25 0.863 87
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
