4-ISOPROPOXYBENZOIC ACID(13205-46-4) IR2
Product Name4-ISOPROPOXYBENZOIC ACID
CAS13205-46-4
Molecular FormulaC10H12O3
Molecular Weight180.2
InChIInChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey ZVERWTXKKWSSHH-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(OC(C)C)C=C1
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MassMS-IW-4919 p-isopropoxybenzoic acid C10H12O3 (Mass of molecular ion: 180)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 1.3 27.0 3.3 38.0 1.1 39.0 5.6 41.0 4.7 43.0 7.3 50.0 1.3 51.0 1.1 53.0 1.6 63.0 2.5 64.0 1.4 65.0 7.9 74.0 1.5 76.0 1.0 81.0 2.1 92.0 1.1 93.0 5.8 121.0 64.0 122.0 5.0 138.0 100.0 139.0 8.1 165.0 1.1 180.0 21.8 181.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H12 O3 0.037 g : 0.5 ml CDCl3 p-isopropoxybenzoic acid 
Assign. Shift(ppm)
A 11.6 B 8.046 C 6.908 D 4.638 E 1.362
Hz ppm Int.3223.00 8.065 22 3220.25 8.058 175 3218.42 8.054 57 3213.29 8.041 58 3211.28 8.036 184 3208.53 8.029 26 2767.83 6.926 22 2765.26 6.920 175 2756.29 6.897 170 2753.73 6.891 23 1866.10 4.670 24 1860.06 4.655 61 1854.01 4.640 83 1847.97 4.624 63 1841.92 4.609 26 547.48 1.370 976 541.44 1.355 1000
in CDCl3
KBr disc
nujol mull
