3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
-0.7171 -0.5834 1.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 0.5854 -1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 1.6629 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -1.6611 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -3.7042 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 3.6980 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 -4.3038 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 4.2979 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 -2.3655 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 2.3613 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -1.7831 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 1.7783 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 -3.3375 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -5.6671 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 3.3300 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3500 5.6594 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 -0.4372 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 0.4343 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 0.2639 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 -0.2573 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 0.5501 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 -0.5419 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 0.5257 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 -0.5168 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 0.2664 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 -0.2548 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1706 -3.5753 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -4.4194 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 4.4143 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 3.5663 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -4.4409 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 4.4379 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 -2.5103 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -1.6337 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 2.5088 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 1.6285 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -1.6650 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 -2.4906 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 1.6574 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6094 2.4868 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -3.0432 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -3.8041 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -2.4333 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2692 -5.5906 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -6.0854 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 -6.3756 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 3.0329 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 3.7964 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 2.4274 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 5.5801 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 6.0780 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 6.3690 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -0.0642 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 0.2848 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 0.0598 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -0.2901 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 0.9304 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 -0.9218 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 0.4700 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0856 -0.4564 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 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
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 26 2 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
bis(5-methylhexyl) benzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3
4.3 InChIKey
RKELNIPLHQEBJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(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)
