6-Phenylhexanoic acid(5581-75-9) 13C NMR
Product Name6-Phenylhexanoic acid
CAS5581-75-9
Molecular FormulaC12H16O2
Molecular Weight192.25
InChIInChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKey JTXZPQIXIXYMDY-UHFFFAOYSA-N
SmilesC1(CCCCCC(O)=O)=CC=CC=C1
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MassMS-IW-2605 6-phenylhexanoic acid C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 200 °C Sample Temperature: 160 °C Reservoir, 75 eV
18.0 1.7 27.0 2.5 29.0 1.8 39.0 3.5 41.0 3.8 43.0 2.0 45.0 1.6 51.0 2.2 55.0 6.0 59.0 2.3 60.0 3.9 63.0 1.1 65.0 7.6 73.0 2.8 77.0 3.5 78.0 5.9 79.0 2.7 83.0 3.9 89.0 1.1 91.0 100.0 92.0 41.0 93.0 3.1 101.0 9.7 103.0 1.9 104.0 5.3 105.0 12.1 106.0 1.4 115.0 1.2 117.0 3.6 118.0 1.2 119.0 1.3 130.0 41.0 131.0 5.5 132.0 4.3 133.0 2.0 174.0 4.7 192.0 23.8 193.0 3.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O2 0.05 ml : 0.5 ml CDCl3 6-phenylhexanoic acid 
Assign. Shift(ppm)
A 11. B 7.248 C 7.17 to 7.14 D 2.588 E 2.317 F *1 1.65 G *1 1.63 J 1.367
Hz ppm Int.2905.57 7.271 345 2903.92 7.267 174 2899.89 7.257 288 2897.88 7.252 706 2894.03 7.242 173 2890.37 7.233 747 2864.54 7.168 364 2859.78 7.156 1000 2857.95 7.152 903 2852.09 7.137 772 1042.58 2.609 484 1035.07 2.590 703 1027.20 2.571 551 934.15 2.338 449 926.64 2.319 834 919.13 2.300 523 672.77 1.684 135 665.26 1.665 379 662.88 1.659 272 657.38 1.645 589 655.37 1.640 497 649.69 1.626 583 647.49 1.621 641 641.27 1.605 318 639.62 1.601 396 631.92 1.582 192 559.76 1.401 155 554.44 1.388 199 551.88 1.381 341 547.67 1.371 185 544.55 1.363 485 539.06 1.349 180 536.49 1.343 238 529.17 1.325 96
in CDCl3
liquid film
