3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-6.1585 -0.5071 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1638 -0.5109 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0831 1.5324 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 1.5168 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 0.3275 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -0.5240 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -0.5499 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 0.3059 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.3017 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 -0.5417 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8089 -0.5452 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 0.3106 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 0.2930 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 0.1574 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4232 0.1688 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 -0.8796 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5366 -0.8557 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 0.9676 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 0.9890 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -1.1830 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 -1.1737 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 -1.2038 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 -1.1974 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 1.0026 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 0.9243 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 0.9415 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 0.9754 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -1.1253 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -1.2266 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -1.1733 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -1.1909 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4974 0.7418 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5183 0.8270 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5129 0.7696 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4851 0.8250 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5123 -0.4051 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4578 -1.4844 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 -1.5680 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5160 -0.3693 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4499 -1.4764 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4772 -1.5308 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 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
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diethyl nonanedioate
4.2 InChI
InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3
4.3 InChIKey
CQMYCPZZIPXILQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCCCCC(=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)
