Product NameBenzylmalonic acid
CAS616-75-1
Molecular FormulaC10H10O4
Molecular Weight194.18
InChIInChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)
InChIKey JAEJSNFTJMYIEF-UHFFFAOYSA-N
SmilesC(O)(=O)C(CC1=CC=CC=C1)C(O)=O
Mass
MS-NW-2363 benzylmalonic acid C10H10O4 (Mass of molecular ion: 194)
Source Temperature: 250 °C Sample Temperature: 150 °C Direct, 75 eV
16.0 1.7 17.0 1.5 18.0 7.4 26.0 1.0 27.0 6.8 28.0 3.8 38.0 1.7 39.0 8.7 41.0 1.4 44.0 40.8 45.0 2.9 50.0 6.9 51.0 17.8 52.0 4.8 53.0 1.4 55.0 3.8 62.0 1.7 63.0 5.3 65.0 11.0 66.0 1.3 74.0 2.5 75.0 2.0 76.0 2.4 77.0 20.2 78.0 24.8 79.0 8.1 89.0 2.5 91.0 100.0 92.0 8.1 102.0 3.5 103.0 23.1 104.0 60.3 105.0 17.6 106.0 1.3 107.0 1.6 131.0 18.2 132.0 27.9 133.0 3.9 147.0 5.4 148.0 11.6 149.0 2.2 150.0 33.3 151.0 3.3 194.0 2.4
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C10 H10 O4 | 0.038 g : 0.5 ml DMSO-d6 |
benzylmalonic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
5102.99 12.769 43 2915.93 7.297 155 2914.86 7.294 231 2913.58 7.291 122 2907.60 7.276 650 2906.74 7.274 528 2902.68 7.264 238 2900.55 7.258 785 2894.56 7.243 678 2892.85 7.239 1000 2886.23 7.222 438 2884.52 7.218 330 2883.88 7.217 330 2882.38 7.213 287 2880.46 7.208 179 2877.47 7.200 159 2875.12 7.195 371 2872.55 7.188 105 2869.99 7.182 96 2868.28 7.177 132 2866.79 7.174 76 1441.73 3.608 270 1433.82 3.588 669 1429.76 3.578 45 1426.13 3.569 312 1219.49 3.052 779 1211.59 3.032 737
in DMSO-d6
KBr disc
nujol mull
Benzylmalonic acid(616-75-1) 1H NMR Atlas of Related Products
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