Phenylacetic acid isobutyl ester(102-13-6) 1H NMR
Product NamePhenylacetic acid isobutyl ester
CAS102-13-6
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey RJASFPFZACBKBE-UHFFFAOYSA-N
SmilesC1(CC(OCC(C)C)=O)=CC=CC=C1
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MassMS-NW-5236 isobutyl phenylacetate C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 280 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 4.5 29.0 23.5 39.0 8.8 40.0 1.0 41.0 31.6 42.0 1.5 43.0 3.5 50.0 1.1 51.0 2.8 55.0 1.9 56.0 5.3 57.0 58.8 58.0 2.7 63.0 3.5 64.0 1.2 65.0 13.7 71.0 1.5 89.0 3.7 90.0 3.3 91.0 100.0 92.0 29.5 93.0 1.9 118.0 1.0 119.0 9.1 136.0 42.2 137.0 14.1 138.0 1.3 192.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H16 O2 0.04 ml : 0.5 ml CDCl3 isobutyl phenylacetate 
Assign. Shift(ppm)
A 7.29 B 3.868 C 3.62 D 1.88 E 0.887
Hz ppm Int.655.56 7.320 45 654.06 7.304 143 652.56 7.287 1000 649.25 7.250 58 349.88 3.907 403 343.31 3.834 441 324.00 3.618 545 177.38 1.981 38 170.50 1.904 48 163.94 1.831 47 157.25 1.756 31 82.31 0.920 955 78.56 0.878 31 75.75 0.846 725
in CDCl3
liquid film
4880 A,150M,liquid
