Phenethyl butyrate(103-52-6) 13C NMR
Product NamePhenethyl butyrate
CAS103-52-6
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey WFNDDSQUKATKNX-UHFFFAOYSA-N
SmilesC(OCCC1=CC=CC=C1)(=O)CCC
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MassMS-NW-0899 phenethyl butyrate C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 5.7 39.0 3.9 41.0 5.8 42.0 1.0 43.0 31.1 44.0 1.0 51.0 3.2 63.0 1.1 65.0 3.5 71.0 26.5 72.0 1.2 77.0 5.1 78.0 3.1 79.0 2.7 91.0 6.9 92.0 1.2 103.0 3.8 104.0 100.0 105.0 16.6 106.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H16 O2 0.04 ml : 0.5 ml CDCl3 phenethyl butyrate 
Assign. Shift(ppm)
A 7.41 to 7.09 B 4.284 C 2.932 D 2.249 E 1.618 F 0.920
Hz ppm Int.658.50 7.353 43 653.25 7.294 130 651.50 7.275 86 649.31 7.251 1000 648.38 7.240 952 645.63 7.209 130 644.06 7.192 58 643.69 7.188 64 642.94 7.179 74 640.81 7.156 43 640.38 7.151 44 391.25 4.369 224 384.19 4.290 501 377.19 4.212 292 269.38 3.008 229 262.25 2.929 407 255.19 2.850 181 210.56 2.352 124 209.50 2.340 133 202.50 2.262 297 195.81 2.187 247 195.13 2.179 224 163.56 1.827 46 157.00 1.754 75 156.06 1.743 100 149.13 1.666 199 148.06 1.654 109 142.13 1.587 143 141.38 1.579 145 140.94 1.574 167 135.63 1.515 47 134.25 1.499 124 127.31 1.422 41 88.63 0.990 377 81.75 0.913 771 81.13 0.906 405 74.94 0.837 134 74.06 0.827 218 73.06 0.816 101
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
