PHENYLMALONIC ACID MONOBENZYL ESTER(25774-02-1) MS
Product NamePHENYLMALONIC ACID MONOBENZYL ESTER
CAS25774-02-1
Molecular FormulaC16H14O4
Molecular Weight270.28
InChIInChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)
InChIKey QSBAHMROFICXDC-UHFFFAOYSA-N
SmilesC(OCC1=CC=CC=C1)(=O)C(C1=CC=CC=C1)C(O)=O
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MassMS-KW-0585 phenylmalonic acid monobenzyl ester C16H14O4 (Mass of molecular ion: 270)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.5 28.0 1.3 39.0 3.7 41.0 1.1 44.0 19.7 51.0 2.6 63.0 2.4 65.0 9.0 77.0 3.1 79.0 3.6 89.0 4.6 90.0 5.3 91.0 100.0 92.0 9.3 107.0 2.9 108.0 6.7 118.0 5.0 226.0 13.1 227.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C16H14O4 0.039 g : 0.5 ml CDCl3 benzyl hydrogen phenylmalonate 
Assign. Shift(ppm)
A 10.1 B 7.35 to 7.27 C *1 5.190 D *1 5.172 E 4.691
Hz ppm Int.4030.61 10.083 18 2954.87 7.392 196 2953.34 7.388 164 2950.29 7.380 328 2947.09 7.372 427 2946.63 7.371 429 2944.80 7.366 596 2941.59 7.358 189 2938.24 7.350 316 2937.17 7.347 296 2935.34 7.343 602 2934.88 7.342 647 2933.96 7.339 572 2932.59 7.336 409 2930.61 7.331 739 2928.01 7.325 761 2926.64 7.321 213 2924.50 7.316 222 2923.59 7.313 423 2922.37 7.310 319 2921.45 7.308 385 2918.25 7.300 767 2917.64 7.299 633 2916.42 7.295 912 2913.82 7.289 330 2911.99 7.284 228 2910.16 7.280 159 2907.57 7.273 573 2904.36 7.265 343 2903.91 7.264 346 2902.38 7.260 233 2899.79 7.254 265 2897.65 7.249 206 2885.14 7.217 135 2085.27 5.217 119 2072.91 5.186 756 2069.10 5.176 738 2056.89 5.146 114 2047.73 5.123 17 1875.00 4.691 1000
in CDCl3
KBr disk
