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(R,R)-1,2-Diammoniumcyclohexane Mono-(+)-Tartrate
CAS: 39961-95-0 | C10H20N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39961-95-0
Molecular Formula:
C10H20N2O6
Molecular Mass:
264.28 g/mol
Names and Synonyms:
(R,R)-1,2-Diammoniumcyclohexane Mono-(+)-Tartrate
1,2-Cyclohexanediamine, (1R,2R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
1,2-Cyclohexanediamine, (1R-trans)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
trans-(R,R)-1,2-Cyclohexanediammonium (+)-tartrate
(R,R)-1,2-Diaminocyclohexane tartrate (1:1)
(1R,2R)-Diaminocyclohexane L-tartrate
(R,R)-1,2-Diaminocyclohexane L-tartrate
(R,R)-1,2-Cyclohexanediamine (+)-tartrate (1:1)
(R,R)-1,2-Diammoniumcyclohexane mono-(+)-tartrate
(R,R)-1,2-Cyclohexanediamine (+)-tartrate
(1R,2R)-1,2-Diaminocyclohexane L-tartaric acid salt
(1R,2R)-1,2-Cyclohexanediamine L-tartrate
(R,R)-Cyclohexane-1,2-diammonium (R,R)-tartrate
Identifiers:
SMILES:
N[C@@H]1CCCC[C@H]1N.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI:
InChI=1S/C6H14N2.C4H6O6/c7-5-3-1-2-4-6(5)8;5-1(3(7)8)2(6)4(9)10/h5-6H,1-4,7-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6-;1-,2-/m11/s1
Key Properties
Melting Point
252.5-256 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.28 g/mol | CAS Common Chemistry |
| 264.278 g/mol | RDKit | |
| 264.13213636 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.NC1CCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2.C4H6O6/c7-5-3-1-2-4-6(5)8;5-1(3(7)8)2(6)4(9)10/h5-6H,1-4,7-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6-;1-,2-/m11/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDOTUTAQOJUZOF-ZXZVGZDWSA-N | CAS Common Chemistry |
| Melting Point | 252.5-256 °C @ Solvent: Water | CAS Common Chemistry |
| Name | (R,R)-1,2-Diammoniumcyclohexane mono-(+)-tartrate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.1 Ų | RDKit |
| LogP | -1.907599999999996 | RDKit |
| Molar Refractivity | 61.70400000000002 | RDKit |
