N-AMYL BENZOATE(2049-96-9) MS
Product NameN-AMYL BENZOATE
CAS2049-96-9
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKey QKNZNUNCDJZTCH-UHFFFAOYSA-N
SmilesC(OCCCCC)(=O)C1=CC=CC=C1
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MassMS-IW-3823 pentyl benzoate C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.3 29.0 2.3 39.0 2.2 41.0 4.7 42.0 7.0 43.0 3.0 50.0 2.4 51.0 9.3 55.0 7.7 69.0 2.3 70.0 18.8 71.0 1.1 76.0 2.0 77.0 39.3 78.0 3.3 79.0 5.5 105.0 100.0 106.0 8.9 122.0 20.1 123.0 88.2 124.0 6.9 135.0 1.1 192.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O2 0.05 ml : 0.5 ml CDCl3 pentyl benzoate 
Assign. Shift(ppm)
A 8.049 B 7.525 C 7.420 D 4.309 E 1.758 F 1.41 G 1.38 J 0.926
Hz ppm Int.3223.75 8.067 73 3221.92 8.062 387 3221.31 8.061 378 3220.70 8.059 498 3215.58 8.046 161 3213.62 8.042 572 3212.16 8.038 520 3017.82 7.552 66 3016.48 7.548 126 3015.14 7.545 77 3011.11 7.535 92 3009.03 7.530 298 3007.08 7.525 118 3003.05 7.515 139 3001.71 7.511 239 3000.24 7.508 137 2972.78 7.439 393 2971.31 7.435 189 2966.06 7.422 328 2964.97 7.419 582 2959.23 7.405 122 2957.64 7.401 284 2956.91 7.399 217 1729.13 4.327 470 1722.41 4.310 945 1715.70 4.294 520 717.77 1.796 61 715.45 1.791 33 710.94 1.779 193 703.49 1.761 274 696.41 1.743 254 691.65 1.731 46 689.70 1.726 101 581.67 1.456 39 575.81 1.441 95 572.88 1.434 135 569.34 1.425 182 567.38 1.420 193 564.58 1.413 320 560.30 1.402 363 557.50 1.395 423 554.69 1.388 313 553.34 1.385 278 549.93 1.377 132 548.10 1.372 176 546.63 1.368 153 543.58 1.361 68 541.02 1.354 88 538.57 1.348 70 533.57 1.336 33 377.08 0.944 501 375.12 0.939 166 370.12 0.927 1000 365.23 0.914 178 362.92 0.909 413 360.23 0.902 75
in CDCl3
liquid film
