4-(4-N-PROPYLPHENYL)BENZOIC ACID(88038-94-2) MS
Product Name4-(4-N-PROPYLPHENYL)BENZOIC ACID
CAS88038-94-2
Molecular FormulaC16H16O2
Molecular Weight240.3
InChIInChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
InChIKey HCPBURTZSXRGBN-UHFFFAOYSA-N
SmilesC1(C2=CC=C(CCC)C=C2)=CC=C(C(O)=O)C=C1
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MassMS-NW-9422 p-(p-propylphenyl)benzoic acid C16H16O2 (Mass of molecular ion: 240)
Source Temperature: 220 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 1.7 39.0 1.2 63.0 1.3 76.0 1.3 77.0 1.2 82.0 1.6 82.5 1.0 89.0 1.2 97.0 1.1 115.0 2.4 128.0 1.1 139.0 1.7 151.0 1.7 152.0 8.2 153.0 2.3 163.0 1.2 164.0 2.0 165.0 18.9 166.0 7.4 167.0 2.1 178.0 1.8 179.0 2.3 211.0 100.0 212.0 15.6 213.0 1.5 240.0 42.3 241.0 7.6
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C16 H16 O2 0.042 g : 0.5 ml DMSO-d6 p-(p-propylphenyl)benzoic acid 
Assign. Shift(ppm)
A 13.0 B 8.035 C 7.788 D 7.640 E 7.306 F 2.604 G 1.612 J 0.920
Hz ppm Int.1164.16 12.999 46 730.27 8.154 34 725.68 8.103 407 717.19 8.008 829 710.74 7.936 55 709.47 7.922 55 709.08 7.918 57 708.59 7.912 53 707.42 7.899 49 706.54 7.890 51 705.96 7.883 54 700.68 7.824 797 692.19 7.729 460 689.36 7.698 479 681.05 7.605 721 674.32 7.530 52 673.24 7.518 43 671.39 7.497 34 670.70 7.489 32 657.62 7.343 635 649.41 7.252 405 643.65 7.187 38 643.07 7.181 35 642.48 7.174 32 240.23 2.683 212 233.30 2.605 392 226.46 2.529 504 218.26 2.438 44 216.50 2.418 35 215.72 2.409 31 163.48 1.826 43 162.01 1.809 33 156.05 1.743 145 148.54 1.659 229 142.29 1.589 219 140.72 1.572 248 137.89 1.540 76 133.79 1.494 171 130.57 1.458 41 129.49 1.446 34 127.15 1.420 57 93.95 1.050 37 88.67 0.991 573 81.74 0.913 1000 74.32 0.830 343
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
