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| CAS No.: | 1984-06-1 |
|---|---|
| Name: | Sodium octanoate |
| Article Data: | 12 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H15NaO2 |
| Molecular Weight: | 166.196 |
| Synonyms: | Octanoicacid, sodium salt (8CI,9CI);Caprylic acid sodium salt;Sodium caprylate;Sodium n-octanoate;Sodium octoate; |
| EINECS: | 217-850-5 |
| Density: | 1.188 at 20℃ |
| Melting Point: | 245 °C |
| Boiling Point: | 239.3 °C at 760 mmHg |
| Flash Point: | 107.4 °C |
| Solubility: | 50 mg/mL, clear in water |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 40.13000 |
| LogP: | 1.09680 |
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Specification
Sodium octanoate is an organic compound with the formula C8H15NaO2, and its systematic name is the same with the product name. With the CAS registry number 1984-06-1, it is also named as Natrium octanoat. It belongs to the product category of API intermediates. Its EINECS number is 217-850-5. In addition, the molecular weight is 166.19. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. This substance is used in the treatment of skin surface fungus infection.
Physical properties of Sodium octanoate are: (1)ACD/LogP: 2.903; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 15.19; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 145.03; (8)ACD/KOC (pH 7.4): 2.33; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 107.4 °C; (14)Enthalpy of Vaporization: 50.32 kJ/mol; (15)Boiling Point: 239.3 °C at 760 mmHg; (16)Vapour Pressure: 0.022 mmHg at 25°C.
Preparation: this chemical can be prepared by noctylic acid and sodium hydroxide.
CH3(CH2)6COOH + NaOH → CH3(CH2)6COONa + H2O
Uses of Sodium octanoate: it can be used to produce octanoic acid 2-oxo-2-phenyl-ethyl ester by heating. It will need reagents NaI, Et3N and solvent acetone. The yield is about 71%.
When you are using this chemical, please be cautious about it as the following:
This chemica is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)CCCCCCC
(2)Std. InChI: InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
(3)Std. InChIKey: BYKRNSHANADUFY-UHFFFAOYSA-M