Heptylbenzoate(7155-12-6) 1H NMR
Product NameHeptylbenzoate
CAS7155-12-6
Molecular Formula
Molecular Weight
InChIInChI=1S/C14H20O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16/h7-8,10-11H,2-6,9H2,1H3,(H,15,16)/p-1
InChIKey YNFUGQHDAKFMGG-UHFFFAOYSA-M
SmilesC([O-])(=O)C1=CC=CC=C1CCCCCCC
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MassMS-IW-3527 heptyl benzoate C14H20O2 (Mass of molecular ion: 220)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 3.4 29.0 5.2 39.0 2.8 41.0 10.3 42.0 5.4 43.0 5.8 50.0 1.9 51.0 8.4 54.0 1.7 55.0 11.9 56.0 21.7 57.0 6.2 68.0 2.6 69.0 11.3 70.0 19.6 71.0 1.3 76.0 1.8 77.0 37.3 78.0 3.1 79.0 5.7 83.0 2.3 98.0 17.5 99.0 1.4 105.0 90.8 106.0 7.6 122.0 14.7 123.0 100.0 124.0 8.1 220.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H20 O2 0.05 ml : 0.5 ml CDCl3 heptyl benzoate 
Assign. Shift(ppm)
A 8.049 B 7.523 C 7.419 D 4.308 E 1.754 F 1.43 G 1.35 J 1.31 K 1.29 L 0.889
Hz ppm Int.3223.14 8.065 84 3221.44 8.061 478 3220.70 8.059 427 3220.09 8.058 566 3218.87 8.055 246 3218.38 8.053 208 3214.97 8.045 174 3213.01 8.040 619 3211.55 8.036 573 3016.85 7.549 81 3015.50 7.546 158 3014.16 7.543 91 3010.13 7.532 106 3008.18 7.528 325 3006.10 7.522 124 3002.08 7.512 170 3000.73 7.509 294 2999.39 7.506 148 2973.51 7.441 105 2972.29 7.438 377 2971.80 7.437 430 2970.21 7.433 190 2965.09 7.420 372 2963.87 7.417 590 2962.65 7.414 194 2958.25 7.403 131 2956.67 7.399 307 2955.81 7.396 213 2955.08 7.395 92 1728.76 4.326 493 1722.05 4.309 954 1715.33 4.293 508 715.94 1.792 82 709.11 1.775 249 702.39 1.758 293 694.21 1.738 279 687.50 1.721 117 587.16 1.470 39 586.06 1.467 43 580.08 1.452 126 577.39 1.445 105 573.00 1.434 182 571.66 1.431 179 568.85 1.424 126 566.65 1.418 137 564.58 1.413 158 557.74 1.396 100 556.64 1.393 94 554.81 1.389 93 547.85 1.371 154 546.14 1.367 137 545.04 1.364 131 541.50 1.355 182 540.04 1.352 156 538.09 1.347 158 536.38 1.343 160 533.57 1.336 181 532.71 1.333 183 530.52 1.328 157 526.61 1.318 262 524.05 1.312 297 522.46 1.308 366 520.26 1.302 538 517.46 1.295 400 513.67 1.286 279 508.79 1.274 131 504.15 1.262 57 502.81 1.259 56 362.43 0.907 350 355.59 0.890 1000 348.51 0.873 377
in CDCl3
liquid film
