3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-3.4617 -1.0462 1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 0.0087 0.5244 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2547 1.1045 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -1.3892 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6865 0.5153 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 -1.8466 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -0.8024 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 0.4711 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 2.2824 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0083 1.7080 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 -1.5459 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -0.5352 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6433 -0.0847 1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1317 0.0571 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 0.4696 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 0.6335 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -0.1692 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 -2.1240 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 0.3461 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 1.2383 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -2.7871 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -2.0630 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -1.1710 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -0.6519 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 1.4351 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 0.6280 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 1.9303 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 2.9916 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 2.8470 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 2.1569 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 2.5055 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 0.9793 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2020 -1.3048 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -0.9401 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 -2.5888 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -1.5237 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -0.6839 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 0.8698 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -0.8986 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 0.8105 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 1.4151 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 -0.2816 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 -1.1222 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -0.3038 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1160 0.9273 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 1.4058 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
4.2 InChI
InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3
4.3 InChIKey
BVDMQAQCEBGIJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CCC1C(CCCC1(C)C)C)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
