4-CHLOROBUTYL BENZOATE(946-02-1) MS
Product Name4-CHLOROBUTYL BENZOATE
CAS946-02-1
Molecular FormulaC11H13ClO2
Molecular Weight212.67
InChIInChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey XFFQVVCNZAYQSJ-UHFFFAOYSA-N
SmilesC(OC(=O)C1=CC=CC=C1)CCCCl
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MassMS-IW-2208 4-chlorobutyl benzoate C11H13ClO2 (Mass of molecular ion: 212)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.4 29.0 2.0 39.0 2.0 41.0 2.0 50.0 2.6 51.0 10.1 54.0 5.9 55.0 11.1 76.0 1.9 77.0 36.5 78.0 3.1 79.0 2.0 90.0 1.1 91.0 1.1 105.0 100.0 106.0 8.9 107.0 1.6 122.0 50.4 123.0 34.3 124.0 2.7 135.0 2.0 177.0 9.5 178.0 1.1 212.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H13 Cl O2 0.05 ml : 0.5 ml CDCl3 4-chlorobutyl benzoate 
Assign. Shift(ppm)
A 8.038 B 7.537 C 7.426 D 4.341 E 3.590 F 1.92
Hz ppm Int.3218.75 8.054 94 3216.92 8.050 447 3216.55 8.049 417 3215.82 8.047 564 3210.69 8.034 178 3208.74 8.029 619 3207.15 8.025 560 3022.34 7.563 79 3021.12 7.560 150 3019.78 7.557 93 3015.63 7.546 109 3013.55 7.541 341 3011.72 7.536 134 3007.57 7.526 154 3006.23 7.523 271 3004.88 7.519 157 2976.68 7.449 107 2975.10 7.445 433 2973.63 7.441 218 2968.38 7.428 353 2967.29 7.425 619 2961.43 7.411 129 2959.84 7.407 299 2959.23 7.405 243 1743.04 4.362 52 1740.84 4.356 249 1739.14 4.352 191 1737.06 4.347 210 1734.74 4.341 649 1732.91 4.337 265 1728.76 4.326 253 1726.56 4.321 55 1725.34 4.318 38 1444.46 3.615 34 1443.24 3.612 49 1441.04 3.606 237 1439.33 3.602 154 1436.89 3.596 262 1434.81 3.591 670 1432.98 3.586 206 1432.13 3.584 210 1430.54 3.580 193 1428.71 3.575 272 1426.51 3.570 59 782.35 1.958 38 781.13 1.955 35 779.66 1.951 39 777.83 1.947 77 773.80 1.937 378 770.63 1.929 546 767.58 1.921 1000 764.28 1.913 544 761.35 1.906 390 757.45 1.896 79 755.37 1.891 41 754.03 1.887 37 753.05 1.885 38
in CDCl3
liquid film
