3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
-0.0007 -0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 0.2978 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 0.2974 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 0.4033 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 0.4038 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.5028 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -0.5028 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.0510 -0.8893 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1952 1.0501 0.8811 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1894 1.0513 0.8894 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1952 1.0504 -0.8813 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -1.1578 0.8688 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3987 -1.1369 -0.9016 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3894 -1.1577 -0.8688 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3984 -1.1369 0.9016 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3249 -0.3107 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 -0.3114 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
M ISO 8 8 2 9 2 10 2 11 2 12 2 13 2 14 2 15 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,1,2,2-tetradeuterio-2-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)ethanol
4.2 InChI
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2
4.3 InChIKey
MTHSVFCYNBDYFN-SVYQBANQSA-N
4.4 Canonical SMILES
C(COCCO)O
4.5 Isomeric SMILES
[2H]C([2H])(C([2H])([2H])OC([2H])([2H])C([2H])([2H])O)O
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)