3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 48 0 0 0 0 0 0 0999 V2000
0.0630 0.8504 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -0.8505 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 -1.3089 -2.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 1.3087 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 2.4628 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 -2.4634 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 2.1706 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 -2.1724 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 3.7933 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -3.7943 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 0.8273 -2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -0.8286 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 4.0715 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 -4.0715 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0772 -0.1356 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 0.1377 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -0.2877 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 0.2854 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 -0.2721 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 0.2744 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 -0.1352 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 0.1380 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 1.6541 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 2.4942 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 -1.6548 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -2.4938 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 2.9657 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 2.1761 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 -2.9670 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 -2.1791 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 3.7806 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 4.6098 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8120 -3.7828 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -4.6107 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 0.6537 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 0.0203 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 -0.6544 3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 -0.0199 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 5.0281 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 4.1209 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 3.2890 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -5.0283 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -4.1197 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 -3.2890 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 -0.4836 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 0.4858 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.2411 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 0.2442 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dipentyl benzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
4.3 InChIKey
IPKKHRVROFYTEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC
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)
