PROPYL BENZOATE(2315-68-6) 13C NMR
Product NamePROPYL BENZOATE
CAS2315-68-6
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey UDEWPOVQBGFNGE-UHFFFAOYSA-N
SmilesC(OCCC)(=O)C1=CC=CC=C1
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MassMS-NW-0777 propyl benzoate C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 4.9 28.0 2.0 29.0 1.0 39.0 2.9 41.0 4.3 42.0 2.4 43.0 2.5 50.0 4.2 51.0 14.1 52.0 1.0 59.0 1.8 74.0 1.0 75.0 1.0 76.0 2.1 77.0 38.3 78.0 3.6 79.0 2.9 105.0 100.0 106.0 8.4 122.0 27.7 123.0 44.0 124.0 3.5 135.0 1.5 164.0 3.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H12 O2 0.04 ml : 0.5 ml CDCl3 propyl benzoate 
Assign. Shift(ppm)
A 8.044 B 7.30 to 7.65 C 4.277 D 1.781 E 1.032
Hz ppm Int.725.75 8.104 322 724.19 8.087 327 722.56 8.068 150 721.69 8.059 127 720.25 8.043 109 718.69 8.025 244 718.19 8.020 244 716.00 7.995 422 714.75 7.981 86 677.25 7.562 103 676.13 7.550 141 673.31 7.518 116 673.00 7.515 113 672.44 7.509 232 670.56 7.488 665 669.63 7.477 254 668.50 7.465 252 666.75 7.445 147 664.75 7.423 153 663.81 7.412 194 663.19 7.405 266 662.63 7.399 280 657.50 7.342 113 389.94 4.354 443 383.31 4.280 950 376.75 4.207 498 170.75 1.907 128 164.38 1.836 215 163.94 1.831 197 157.88 1.763 157 156.69 1.750 268 155.63 1.738 151 150.13 1.677 182 149.25 1.667 94 99.13 1.107 467 98.50 1.100 314 92.19 1.030 1000 91.44 1.021 541 84.44 0.943 286 83.50 0.933 164
in CDCl3
liquid film
4880 A,200 M,liquid
