BENZOIC ACID 3-METHYL-2-BUTENYL ESTER(5205-11-8) MS
Product NameBENZOIC ACID 3-METHYL-2-BUTENYL ESTER
CAS5205-11-8
Molecular FormulaC12H14O2
Molecular Weight190.24
InChIInChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKey INVWRXWYYVMFQC-UHFFFAOYSA-N
SmilesC(OC(=O)C1=CC=CC=C1)/C=C(/C)\C
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MassMS-IW-2172 3-methyl-2-butenyl benzoate C12H14O2 (Mass of molecular ion: 190)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.1 29.0 1.8 39.0 4.6 40.0 2.6 41.0 20.2 42.0 2.0 50.0 2.3 51.0 8.0 53.0 7.4 67.0 19.8 68.0 53.7 69.0 30.8 70.0 1.6 76.0 1.1 77.0 25.6 78.0 2.2 79.0 1.1 85.0 6.7 105.0 100.0 106.0 8.1 122.0 1.1 123.0 3.2 131.0 1.1 145.0 1.0 190.0 3.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H14 O2 0.05 ml : 0.5 ml CDCl3 3-methyl-2-butenyl benzoate 
Assign. Shift(ppm)
A 8.047 B 7.493 C 7.389 D 5.464 E 4.815 F *1 1.76 G *1 1.74
Hz ppm Int.3221.80 8.062 86 3220.09 8.058 474 3219.48 8.056 387 3218.75 8.054 557 3217.53 8.051 241 3217.04 8.050 209 3213.75 8.042 173 3211.67 8.037 585 3210.33 8.033 526 3004.88 7.519 81 3003.54 7.516 156 3002.20 7.513 93 2998.17 7.502 104 2996.22 7.498 305 2994.14 7.492 129 2990.11 7.482 167 2988.77 7.479 286 2987.43 7.476 150 2961.91 7.412 102 2960.69 7.409 350 2960.21 7.408 395 2958.62 7.404 198 2956.30 7.398 37 2953.49 7.391 337 2952.27 7.388 547 2950.93 7.384 205 2946.66 7.374 133 2944.95 7.369 303 2944.21 7.367 223 2943.36 7.365 106 2194.46 5.491 35 2193.12 5.488 81 2191.65 5.484 108 2190.31 5.481 85 2188.84 5.477 55 2187.26 5.473 83 2185.79 5.470 164 2184.45 5.466 213 2182.98 5.463 170 2181.64 5.459 88 2180.18 5.456 63 2178.71 5.452 99 2177.25 5.448 123 2175.90 5.445 96 2174.44 5.441 48 1926.64 4.821 431 1919.43 4.803 414 704.96 1.764 969 703.86 1.762 922 698.85 1.749 982 697.88 1.747 1000
in CDCl3
liquid film
