3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-1.7225 -0.2716 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 1.6776 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -1.6775 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 0.4754 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -0.4755 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1106 -0.4878 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.4878 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 0.4678 0.0006 C 1 0 0 0 0 0 0 0 0 0 0 0
0.5948 -0.4677 0.0003 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.9846 1.1079 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 1.1076 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -1.1078 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -1.1079 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -1.1392 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -1.1389 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 0.0511 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 1.1390 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 1.1391 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -0.0511 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
M ISO 2 9 13 10 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diethyl oxalate
4.2 InChI
InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3/i5+1,6+1
4.3 InChIKey
WYACBZDAHNBPPB-MPOCSFTDSA-N
4.4 Canonical SMILES
CCOC(=O)C(=O)OCC
4.5 Isomeric SMILES
CCO[13C](=O)[13C](=O)OCC
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)