3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
3.5289 -0.4923 0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 0.4526 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 1.7680 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -1.6657 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 -0.3128 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 0.2653 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2747 0.6304 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 -1.6852 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 0.2746 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -0.9250 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5657 1.5437 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4100 0.0092 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 0.3166 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.2774 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 0.6297 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -0.5969 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 -1.0017 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -1.3021 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 1.3346 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 1.0343 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7117 0.3567 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3426 0.5817 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 1.6839 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -2.3782 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 -2.1296 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6689 -1.6300 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 1.3350 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 0.1901 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 -0.2589 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 -0.8734 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3287 -0.9335 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -1.9012 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 2.4074 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.7555 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 1.4772 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1862 -0.9912 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4989 0.1169 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 0.7251 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -1.8261 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 -2.3315 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 2.3677 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6503 1.8429 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ditert-butyl benzene-1,4-dicarboxylate
4.2 InChI
InChI=1S/C16H22O4/c1-15(2,3)19-13(17)11-7-9-12(10-8-11)14(18)20-16(4,5)6/h7-10H,1-6H3
4.3 InChIKey
JAIQCFIFVNAAAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C(=O)OC(C)(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)
