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| CAS No.: | 6819-41-6 |
|---|---|
| Name: | Sodium propanolate |
| Article Data: | 9 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H7NaO |
| Molecular Weight: | 82.0777 |
| Synonyms: | 1-Propanol,sodium salt (9CI);Propyl alcohol, sodium salt (8CI);Sodium propoxide(6CI,7CI);Propanol sodium salt;Sodium 1-propoxide;Sodium n-propoxide;Sodiumpropanolate;Sodium propylate; |
| EINECS: | 229-895-8 |
| Density: | 0.866 g/cm3 |
| Boiling Point: | 95.8 °C at 760 mmHg |
| Flash Point: | 15 °C |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 10-14-34 |
| Safety: | 16-26-36 |
| PSA: | 23.06000 |
| LogP: | 0.82690 |
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Specification
The IUPAC name of Sodium propanolate is sodium propan-1-olate. With the CAS registry number 6819-41-6, it is also named as 1-Propanol, sodium salt. The classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is a colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate.
The other characteristics of Sodium propanolate can be summarized as: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.07; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.65; (8)ACD/KOC (pH 7.4): 36.65; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)Flash Point: 15 °C; (12)Enthalpy of Vaporization: 41.44 kJ/mol; (13)Boiling Point: 95.8 °C at 760 mmHg; (14)Vapour Pressure: 26.3 mmHg at 25°C; (15)Rotatable Bond Count: 1; (16)Exact Mass: 82.03946; (17)MonoIsotopic Mass: 82.03946; (18)Topological Polar Surface Area: 23.1; (19)Heavy Atom Count: 5; (20)Complexity: 10.9.
When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. And it reacts violently with water and can causes burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:[Na+].[O-]CCC
2. InChI:InChI=1/C3H7O.Na/c1-2-3-4;/h2-3H2,1H3;/q-1;+1
3. InChIKey:RCOSUMRTSQULBK-UHFFFAOYAU