3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-0.4151 2.5485 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 2.4614 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 -1.8225 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8166 -0.9746 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 -0.3429 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9219 -0.0266 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8136 -2.2159 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2152 -1.4013 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -1.1047 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 0.9543 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 0.7843 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 -0.5316 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 1.5274 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5879 1.3819 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 0.5577 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 1.2558 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 0.4369 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.8773 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 1.0256 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.6433 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 0.2598 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -1.0747 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7001 -1.1785 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 0.8661 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7407 0.2891 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8981 -0.5276 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -1.9537 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 -3.0013 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 -2.6603 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 -2.1706 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2301 -1.8158 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1917 -0.5476 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -2.1295 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 1.5758 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -1.1484 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 2.5545 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -0.3050 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 0.2314 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 -1.3384 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 2.0618 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -2.6813 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 0.7636 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4695 -0.8619 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0769 -0.3540 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5035 -1.9192 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
4.2 InChI
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
4.3 InChIKey
XNEFYCZVKIDDMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
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)
