4-Methylphthalic acid(4316-23-8) IR2
Product Name4-Methylphthalic acid
CAS4316-23-8
Molecular FormulaC9H8O4
Molecular Weight180.16
InChIInChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey CWJJAFQCTXFSTA-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=C(C)C=C1C(O)=O
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MassMS-IW-4850 4-methylphthalic acid C9H8O4 (Mass of molecular ion: 180)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 3.9 18.0 19.0 27.0 1.2 28.0 2.7 37.0 2.2 38.0 3.2 39.0 9.0 40.0 2.2 43.0 6.0 43.5 1.5 44.0 4.9 44.5 3.3 45.0 10.0 49.0 1.2 50.0 6.3 51.0 5.3 53.0 1.0 59.0 2.3 61.0 3.7 62.0 9.7 63.0 19.2 64.0 7.9 65.0 1.1 73.0 1.0 74.0 3.5 75.0 2.6 77.0 1.5 85.0 1.8 86.0 3.0 87.0 2.4 88.0 1.3 89.0 40.7 90.0 63.8 91.0 9.8 92.0 1.5 118.0 100.0 119.0 11.9 136.0 4.4 161.0 1.2 162.0 73.1 163.0 8.4 180.0 1.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H8 O4 0.039 g : 0.5 ml DMSO-d6 4-methylphthalic acid 
Assign. Shift(ppm)
A 13.0 B 7.616 C 7.451 D 7.377 E 2.376
Hz ppm Int.3048.20 7.628 251 3040.51 7.608 296 2978.76 7.454 235 2978.11 7.452 242 2977.69 7.451 253 2977.05 7.450 249 2953.11 7.390 135 2952.47 7.388 146 2951.40 7.385 137 2950.76 7.384 114 2945.42 7.371 111 2944.57 7.368 126 2943.50 7.366 116 2942.86 7.364 102 949.61 2.377 1000
in DMSO-d6
KBr disc
nujol mull
