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| CAS No.: | 13497-05-7 |
|---|---|
| Name: | all-trans-Retinoic acid sodium salt |
| Molecular Structure: | |
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| Formula: | C20H27O2•Na |
| Molecular Weight: | 322.46 |
| Synonyms: | Retinoic acid,all-trans-,sodium salt;Vitamin A acid sodium salt;Retinoic acid,sodium salt;Sodium retinoate; |
| Melting Point: | 180-182oC |
| Hazard Symbols: | 3 |
| Safety: | Poison by intravenous route. An experimental teratogen. When heated to decomposition it emits toxic fumes of Na2O. |
| PSA: | 40.13000 |
| LogP: | 4.26790 |
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Chemistry
Molecule structure of Sodium retinoate (CAS NO.13497-05-7) :
IUPAC Name: sodium (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Molecular Weight: 322.41695 g/mol
Molecular Formula: C20H27NaO2
Density: 1.011 g/cm3
Boiling Point: 462.8 °C at 760 mmHg
Flash Point: 350.6 °C
Index of Refraction: 1.556
Molar Refractivity: 95.52 cm3
Molar Volume: 297.1 cm3
Polarizability: 37.87×10-24 cm3
Surface Tension: 39.1 dyne/cm
Enthalpy of Vaporization: 79.32 kJ/mol
Vapour Pressure: 7.55E-10 mmHg at 25 °C
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Exact Mass: 322.190875
MonoIsotopic Mass: 322.190875
Topological Polar Surface Area: 40.1
Heavy Atom Count: 23
Complexity: 572
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)[O-])C)C.[Na+]
Isomeric SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C.[Na+]
InChI: InChI=1S/C20H28O2.Na/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5;/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22);/q;+1/p-1/b9-6+,12-11+,15-8+,16-14+;
InChIKey of Sodium retinoate (CAS NO.13497-05-7) : MLZFHHXDDHGSIR-ABAXVIISSA-M
Toxicity Data With Reference
| 1. | ivn-ham LDLo:34 mg/kg | TJADAB Teratology, A Journal of Abnormal Development. 5 (1972),103. |
Safety Profile
Poison by intravenous route. An experimental teratogen. When heated to decomposition it emits toxic fumes of Na2O.
Specification
Sodium retinoate (CAS NO.13497-05-7) is also called Retinoic acid, sodium salt ; Vitamin A acid sodium salt ; Retinoic acid, all-trans-, sodium salt .