4-Propylbenzoic acid(2438-05-3) IR1
Product Name4-Propylbenzoic acid
CAS2438-05-3
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
InChIKey ATZHGRNFEFVDDJ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(CCC)C=C1
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MassMS-IW-3287 p-propylbenzoic acid C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 1.4 39.0 3.7 41.0 2.2 50.0 1.7 51.0 3.7 53.0 1.1 62.0 1.0 63.0 3.4 64.0 1.0 65.0 3.0 77.0 8.3 78.0 2.2 79.0 1.9 89.0 4.8 90.0 5.0 91.0 19.8 92.0 3.7 103.0 1.9 105.0 4.0 107.0 18.0 108.0 1.4 115.0 2.2 117.0 1.7 118.0 1.6 119.0 18.7 120.0 2.1 122.0 1.8 131.0 1.0 135.0 100.0 136.0 12.5 137.0 1.1 147.0 1.7 149.0 1.5 164.0 39.7 165.0 4.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H12 O2 0.043 g : 0.5 ml CDCl3 p-propylbenzoic acid 
Assign. Shift(ppm)
A 12.31 B 8.035 C 7.271 D 2.652 E 1.667 F 0.947
Hz ppm Int.3217.50 8.051 70 3215.67 8.047 415 3213.84 8.042 150 3209.26 8.031 146 3207.43 8.026 446 3205.60 8.022 90 2910.33 7.283 366 2901.91 7.262 360 1067.86 2.672 196 1060.53 2.654 256 1052.66 2.634 212 685.59 1.716 37 678.27 1.698 147 670.76 1.679 228 664.34 1.663 115 663.06 1.660 246 655.55 1.641 155 648.41 1.623 41 385.75 0.966 522 378.42 0.947 1000 371.10 0.929 472
in CDCl3
KBr disc
nujol mull
