3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
0.6561 1.8318 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -1.6204 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 0.9159 2.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2863 -2.3503 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 1.9780 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -2.7150 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 2.6462 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -2.5863 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 2.8952 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 -2.5702 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 1.7204 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -2.7558 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 2.1988 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 -2.6724 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 2.4508 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -2.5475 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 0.8674 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -0.4509 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 1.1939 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -1.5611 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 1.9095 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 -0.7268 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 1.6334 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.3154 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6413 1.6314 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 1.0838 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 -1.9538 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -3.6904 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 3.0070 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 3.5294 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 -3.3344 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -1.6022 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 3.7870 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 3.2248 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -1.5931 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 -3.3412 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 0.8650 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 1.3238 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -3.7577 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 -2.0341 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 2.8838 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 1.3043 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -2.5645 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -3.6417 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1774 1.7706 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 3.2916 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2072 2.8368 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -2.6735 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -1.5410 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 -3.2720 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 2.9419 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -1.7495 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 2.4449 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4054 0.1007 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dihexyl benzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
4.3 InChIKey
KCXZNSGUUQJJTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
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)
