3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-1.5740 -0.8791 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 0.6194 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 -2.0664 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -0.0120 -1.9748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 -0.3730 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 2.0117 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 0.3856 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 0.5186 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 2.7953 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 2.4147 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 1.0311 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 1.1642 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 2.7059 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 2.3232 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 1.9203 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 3.1208 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 -1.7177 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -0.2403 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 -2.1743 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -1.4571 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 -3.3277 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -1.9102 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 -3.7808 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -3.0722 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 -1.2235 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 2.2020 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -0.2275 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 1.1630 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 1.2952 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3261 -0.0693 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 3.8483 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1339 2.4105 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 1.8073 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 3.4508 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 0.2491 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 1.6269 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 1.8499 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4392 0.3892 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 3.3462 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 1.6795 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 1.2739 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 2.6985 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 2.3111 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 2.7851 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 4.1904 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 2.9800 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -3.8844 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 -1.3897 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -4.6858 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 -3.4270 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dicyclohexyl benzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
4.3 InChIKey
VOWAEIGWURALJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3
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)
