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
Mass
MS-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
1H NMR | 399.65 MHz |
C9 H8 O4 | 0.039 g : 0.5 ml DMSO-d6 |
4-methylphthalic acid |
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Assign. Shift(ppm) |
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
4-Methylphthalic acid(4316-23-8) 1H NMR Atlas of Related Products
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