ACETIC ACID CIS-3,3,5-TRIMETHYLCYCLOHEXYL ESTER(24691-16-5) IR1
Product NameACETIC ACID CIS-3,3,5-TRIMETHYLCYCLOHEXYL ESTER
CAS24691-16-5
Molecular FormulaC11H20O2
Molecular Weight184.28
InChIInChI=1/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3/t8-,10+/s3
InChIKey OIVWFAFCHQDCCG-NFNDPIRKNA-N
Smiles[C@@H]1(OC(=O)C)C[C@H](C)CC(C)(C)C1 |&1:0,6,r|
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MassMS-IW-4071 cis-3,3,5-trimethylcyclohexyl acetate C11H20O2 (Mass of molecular ion: 184)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.0 27.0 2.2 29.0 4.2 39.0 2.8 41.0 13.9 42.0 1.4 43.0 44.1 44.0 1.4 53.0 2.0 55.0 10.7 56.0 4.5 57.0 4.7 67.0 18.2 68.0 33.3 69.0 21.1 70.0 1.5 71.0 4.5 79.0 1.3 80.0 1.5 81.0 14.5 82.0 32.5 83.0 14.6 84.0 1.3 85.0 6.0 86.0 1.2 93.0 1.3 95.0 21.1 96.0 3.9 109.0 100.0 110.0 9.3 123.0 1.6 124.0 44.7 125.0 5.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H20 O2 0.05 ml : 0.5 ml CDCl3 cis-3,3,5-trimethylcyclohexyl acetate 
Assign. Shift(ppm)
A 4.884 B 2.007 C 1.98 D 1.68 E 1.66 F 1.336 G 1.104 J *1 0.947 K *1 0.942 L 0.906 M 0.840 N 0.785 ASSIGNED BY CH-COSY
Hz ppm Int.1963.87 4.914 50 1956.79 4.897 50 1952.27 4.885 96 1947.88 4.874 51 1945.19 4.868 30 1940.67 4.856 53 802.25 2.008 1000 798.58 1.999 64 796.39 1.993 50 794.07 1.987 43 791.99 1.982 40 790.16 1.978 33 788.09 1.972 30 786.13 1.968 36 784.18 1.963 40 782.23 1.958 35 680.79 1.704 37 677.49 1.696 34 675.90 1.692 38 674.07 1.687 74 671.63 1.681 65 669.43 1.676 57 667.60 1.671 41 663.82 1.662 38 661.74 1.656 66 659.42 1.650 57 657.23 1.645 53 655.27 1.640 33 542.85 1.359 43 541.14 1.355 45 539.31 1.350 41 529.66 1.326 49 527.95 1.322 51 526.12 1.317 46 453.13 1.134 63 441.16 1.104 113 429.20 1.074 58 378.54 0.948 754 376.46 0.942 599 365.60 0.915 479 359.01 0.899 464 352.91 0.884 59 340.94 0.854 106 329.10 0.824 102 325.81 0.816 67 317.14 0.794 44 313.11 0.784 103 300.42 0.752 54
in CDCl3
liquid film
