4-TERT-PENTYLCYCLOHEXANONE(16587-71-6) IR1
Product Name4-TERT-PENTYLCYCLOHEXANONE
CAS16587-71-6
Molecular FormulaC11H20O
Molecular Weight168.28
InChIInChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
InChIKey DCSKAMGZSIRJAQ-UHFFFAOYSA-N
SmilesC1(=O)CCC(C(C)(C)CC)CC1
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H20 O 0.05 ml : 0.5 ml CDCl3 4-tert-pentylcyclohexanone 
Assign. Shift(ppm)
A 2.388 B 2.313 C 2.035 D 1.587 E 1.451 F 1.319 G 0.855 J 0.852
Hz ppm Int.966.80 2.420 30 964.36 2.414 37 963.75 2.412 39 961.91 2.407 35 953.74 2.387 52 951.66 2.382 72 949.22 2.376 89 947.02 2.370 79 944.82 2.365 44 939.09 2.350 62 932.98 2.335 61 925.90 2.317 55 924.93 2.315 61 920.90 2.305 47 919.56 2.301 65 905.52 2.266 30 823.73 2.062 37 821.29 2.056 49 819.70 2.052 35 818.36 2.048 46 816.77 2.044 33 815.31 2.041 41 813.72 2.037 37 812.74 2.034 35 811.04 2.030 50 808.11 2.023 55 806.64 2.019 39 804.93 2.015 52 802.12 2.008 35 637.21 1.595 55 625.37 1.565 56 622.68 1.559 32 589.23 1.475 58 585.33 1.465 57 577.03 1.444 47 573.36 1.435 36 572.14 1.432 42 539.06 1.349 59 531.49 1.330 181 523.93 1.311 195 516.48 1.293 73 348.02 0.871 266 341.67 0.855 1000 340.45 0.852 677 332.89 0.833 237
in CDCl3
liquid film
