3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-0.4657 -0.1180 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 0.7097 -1.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 -0.7534 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7175 0.0172 -0.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2769 -0.1138 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 2.1457 0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0566 1.5029 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 1.3675 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 -2.2292 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 3.6093 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -2.8631 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -2.9803 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 0.5112 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 0.9605 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5336 -0.0580 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 -0.3505 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 -1.3576 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 -0.6854 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -0.3825 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1649 -0.5961 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4704 -0.2255 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.1233 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 2.0748 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 1.5956 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 1.7961 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 1.4656 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 -2.3274 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 4.1753 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 4.0773 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 3.7040 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -2.6762 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 -3.9493 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -2.5000 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 -2.7999 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -4.0607 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 -2.7089 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 1.1816 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 1.9171 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 0.3651 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -0.8689 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -0.9891 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 0.5760 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3569 -1.8830 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 -1.1647 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 -2.0394 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate
4.2 InChI
InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3
4.3 InChIKey
VYQSSWZYPCCBRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C
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)
