Isoamyl benzoate(94-46-2) MS
Product NameIsoamyl benzoate
CAS94-46-2
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey MLLAPOCBLWUFAP-UHFFFAOYSA-N
SmilesC(OC(=O)C1=CC=CC=C1)CC(C)C
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MassMS-NW-8458 isopentyl benzoate C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 7.3 28.0 2.1 29.0 6.6 39.0 5.7 41.0 11.4 42.0 12.4 43.0 11.2 45.0 1.0 50.0 4.8 51.0 18.2 52.0 1.4 53.0 1.3 55.0 30.1 56.0 1.9 69.0 3.1 70.0 100.0 71.0 6.4 74.0 1.1 75.0 1.1 76.0 2.8 77.0 50.3 78.0 4.3 79.0 6.4 105.0 94.8 106.0 7.7 122.0 6.5 123.0 24.0 124.0 1.9
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C12 H16 O2 0.04 ml : 0.5 ml CDCl3 isopentyl benzoate 
Assign. Shift(ppm)
A 8.04 B 7.51 to 7.40 C 4.354 D 1.83 E 1.69 F 0.976
Hz ppm Int.725.06 8.096 226 723.44 8.078 234 721.88 8.061 116 720.94 8.050 92 719.56 8.035 83 718.81 8.027 54 718.00 8.017 195 717.50 8.012 186 716.63 8.002 102 715.31 7.987 300 714.06 7.973 66 677.19 7.562 74 676.06 7.549 105 672.38 7.508 168 670.50 7.487 504 669.50 7.476 199 668.44 7.464 206 666.69 7.445 102 664.63 7.422 113 663.63 7.410 162 663.06 7.404 217 662.56 7.398 207 661.13 7.382 43 658.88 7.357 42 657.38 7.341 80 654.19 7.305 50 396.56 4.428 246 390.00 4.355 395 383.38 4.281 233 162.50 1.815 39 157.44 1.758 100 156.19 1.744 82 155.31 1.735 98 154.25 1.723 67 151.50 1.692 220 148.75 1.661 96 147.25 1.645 47 145.81 1.629 78 144.81 1.617 144 139.06 1.553 56 137.56 1.536 36 90.19 1.008 1000 84.31 0.942 879
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1H NMR 399.65 MHz C12 H16 O2 0.05 ml : 0.5 ml CDCl3 isopentyl benzoate Assign. Shift(ppm)
A 8.046 B 7.521 C 7.418 D 4.349 E 1.790 F 1.657 G 0.969
Hz ppm Int.3221.68 8.062 43 3219.85 8.057 190 3219.36 8.056 164 3218.51 8.054 225 3213.50 8.041 75 3211.67 8.037 244 3210.08 8.033 227 3016.11 7.547 33 3014.77 7.544 59 3013.31 7.540 36 3009.40 7.531 45 3007.32 7.525 133 3005.37 7.521 50 3001.22 7.510 64 2999.88 7.507 111 2998.54 7.503 60 2972.66 7.439 48 2970.95 7.434 173 2969.48 7.431 84 2964.48 7.418 144 2963.26 7.415 244 2957.40 7.400 52 2955.81 7.396 116 2955.20 7.395 85 1744.87 4.366 234 1738.16 4.350 434 1731.32 4.333 236 729.74 1.826 31 723.02 1.810 60 716.19 1.793 74 709.35 1.775 68 702.76 1.759 42 671.88 1.682 124 665.04 1.665 308 658.33 1.648 274 651.49 1.631 87 397.71 0.996 33 397.22 0.994 35 396.73 0.993 37 390.75 0.978 1000 383.91 0.961 967
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
