3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
1.6449 -1.9326 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 1.8583 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 -2.1633 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 0.2131 1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 -2.5030 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -1.3619 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 -2.2187 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.6141 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -3.3775 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 -0.4148 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 -3.1231 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2561 -0.6433 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 3.0840 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 -1.5651 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.3105 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 3.3050 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 2.0050 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 0.8717 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4923 -0.3295 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3679 0.9235 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 4.4130 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 2.0347 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 0.8336 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 2.0155 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -3.4202 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -2.6915 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -1.1988 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -0.4370 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -2.0466 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -1.2962 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4290 -2.5102 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -1.8107 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 -3.5066 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -4.3087 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -0.2290 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4476 0.4856 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 -3.9668 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -3.0163 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7572 -1.5200 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9048 0.2251 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -0.7983 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 4.0178 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 2.8050 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 3.5663 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 2.3778 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 2.2884 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 1.0505 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 -1.2445 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 4.1693 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 4.5532 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 5.3623 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 2.9759 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8434 0.8189 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 2.9217 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 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 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 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 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 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
1-O-butyl 2-O-octyl benzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3
4.3 InChIKey
MURWRBWZIMXKGC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
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)
