3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-2.9164 0.7341 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -0.7335 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -1.4217 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 1.4214 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 0.4872 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -0.4890 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -0.2103 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 0.2099 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 0.2266 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 -0.2247 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 1.0991 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 1.1525 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -1.1177 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -1.1377 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -0.3887 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 -0.3490 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.0774 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -1.0747 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4217 0.3930 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 0.3489 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 1 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
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dimethyl butanedioate
4.2 InChI
InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
4.3 InChIKey
MUXOBHXGJLMRAB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCC(=O)OC
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)