4-(P-TOLYL)BUTYRIC ACID(4521-22-6) IR2
Product Name4-(P-TOLYL)BUTYRIC ACID
CAS4521-22-6
Molecular FormulaC11H14O2
Molecular Weight178.23
InChIInChI=1S/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey IXWOVMRDYFFXGI-UHFFFAOYSA-N
SmilesC1(CCCC(O)=O)=CC=C(C)C=C1
-
MassMS-KW-0203 4-(p-tolyl)butyric acid C11H14O2 (Mass of molecular ion: 178)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.6 27.0 2.5 28.0 1.3 39.0 3.5 41.0 1.7 51.0 3.3 52.0 1.1 53.0 1.4 63.0 2.0 64.0 1.3 65.0 3.4 77.0 8.7 78.0 3.3 79.0 6.5 89.0 1.2 91.0 6.7 92.0 2.0 102.0 1.0 103.0 5.9 104.0 7.5 105.0 59.0 106.0 5.8 115.0 3.8 116.0 2.1 117.0 16.3 118.0 100.0 119.0 14.9 131.0 1.8 132.0 7.5 145.0 2.2 160.0 7.7 161.0 1.6 178.0 24.5 179.0 3.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C11 H14 O2 0.040 g : 0.5 ml CDCl3 4-(p-tolyl)butyric acid 
Assign. Shift(ppm)
A 11.5 B *1 7.084 C *1 7.068 D 2.622 E 2.355 F 2.307 G 1.935
Hz ppm Int.2837.98 7.102 114 2836.33 7.098 67 2832.12 7.087 121 2829.74 7.081 501 2825.89 7.071 551 2823.33 7.065 103 2819.67 7.056 60 2817.47 7.050 114 1055.59 2.642 159 1048.08 2.623 238 1040.39 2.604 172 948.62 2.374 181 941.29 2.356 340 937.63 2.347 38 933.78 2.337 217 922.24 2.308 1000 788.53 1.974 59 781.02 1.955 173 773.51 1.936 217 766.00 1.917 149 758.49 1.898 44
in CDCl3
KBr disk
Nujol
