3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
-0.8794 0.2989 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 -1.7533 -0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 0.0923 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 1.3246 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.0314 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1677 -0.5702 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 -0.2536 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 0.8299 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 0.0418 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 2.1031 0.4013 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2789 1.6877 -0.9968 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5023 -0.4711 -1.3179 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5994 -0.0587 0.0754 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0941 -0.6380 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -1.0721 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 1.2369 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 1.6639 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 0.4413 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M ISO 4 10 2 11 2 12 2 13 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 2,2,3,3-tetradeuteriocyclopropane-1-carboxylate
4.2 InChI
InChI=1S/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3/i3D2,4D2
4.3 InChIKey
LDDOSDVZPSGLFZ-KHORGVISSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC1
4.5 Isomeric SMILES
[2H]C1(C(C1([2H])[2H])C(=O)OCC)[2H]
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)