3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-5.5019 0.4534 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5072 -0.4477 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -1.6057 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 1.6102 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 0.4279 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -0.4442 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -0.4254 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 0.4111 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 0.4449 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1645 -0.4348 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -0.3841 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 0.3907 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 -0.1882 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7830 0.1902 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8636 0.8689 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 -0.8674 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 1.0636 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 1.0943 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -1.0589 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 -1.1299 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 -1.0779 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -1.0829 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 1.0439 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 1.0914 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 1.0587 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 1.1024 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -1.0156 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -1.1268 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8934 -0.8506 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8541 -0.7769 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 0.8774 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 0.7519 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7527 1.5504 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7913 1.4778 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8564 0.4122 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7250 -1.5731 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8256 -1.4496 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8570 -0.4135 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diethyl octanedioate
4.2 InChI
InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3
4.3 InChIKey
PEUGOJXLBSIJQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCCCC(=O)OCC
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)
