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| CAS No.: | 577-11-7 |
|---|---|
| Name: | Docusate sodium |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C20H37NaO7S |
| Molecular Weight: | 444.565 |
| Synonyms: | AerosolOT-B (6CI);Lutensit A-BOS;M 75;Mackanate DOS 75;Manoxol OT;Marlinat DF 8;Miconate DOS;Modane Soft;Molatoc;Molcer;Molofac;Monawet MO 70;Monawet MO 70E;AOT 100;Acrosol OT100;Adekacol EC 4500;Aerosol OT;Aerosol OT 75PG;Aerosol OT-A;Aerosol OT-S;Airrol CT 1;Astrowet O 75;Bis(2-ethylhexyl) sodiumsulfosuccinate;Carabon DA 72;Celanol DOS 75;Colace;Complemix;Coprol;Correctol Stool Softener Laxative;DOSS;DSS;Di(2-ethylhexyl) sulfosuccinate sodium salt;Dioctyl-Medo Forte;Disponil SUS-IC 875;Docusate sodium;SINONATE 290MH;dioctyl sodium sulfosuccinate;Sodium Dioctyl sulfosuccinate; |
| EINECS: | 209-406-4 |
| Density: | 1.1 g/cm3 |
| Melting Point: | 153-157 °C |
| Boiling Point: | 82.7°C |
| Flash Point: | 91-95 °C |
| Solubility: | 1.5 g/100 mL (25 °C) in water |
| Appearance: | odorless colorless to white waxy solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-38-41-36/37/38 |
| Safety: | 26-39-37/39-36 |
| PSA: | 118.18000 |
| LogP: | 4.89030 |
| Conditions | Yield |
|---|---|
| Stage #1: maleic anhydride; 2-Ethylhexyl alcohol at 60 - 130℃; under 760.051 Torr; for 3.5h; Stage #2: With sodium hydrogensulfite; sodium hydroxide In water at 107℃; for 1h; Reagent/catalyst; Temperature; | 98.2% |
sodium docusate
| Conditions | Yield |
|---|---|
| With sodium metabisulfite In ethanol for 10h; Temperature; Time; Inert atmosphere; Reflux; | 94% |
A
sodium docusate
sodium docusate
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol; n-heptane |
| Conditions | Yield |
|---|---|
| With sodium disulfite In water at 104℃; for 3.16667h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| In water; acetone at 20℃; | 100% |
| Conditions | Yield |
|---|---|
| In water; acetone at 20℃; | 100% |
| Conditions | Yield |
|---|---|
| In water; acetone at 20℃; | 100% |
(E)-1-(2-(3,7-dimethylocta-2,6-dienyloxy)-2-oxoethyl)-3-methyI-1H-imidazol-3-ium chloride
sodium docusate
(E)-1-(2-(3,7-dimethylocta-2,6-dienyloxy)-2-oxoethyl)-3-methyI-1H-imidazol-3-ium docusate
| Conditions | Yield |
|---|---|
| In water; acetone at 20℃; | 100% |
| Conditions | Yield |
|---|---|
| Stage #1: sodium docusate With hydrogenchloride In dichloromethane; water Stage #2: rasagiline In acetone for 2h; Product distribution / selectivity; | 100% |
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The IUPAC name of Docusate sodium is sodium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate. With the CAS registry number 577-11-7, it is also named as Di-(2-ethylhexyl) sodium sulfosuccinate. The product's categories are Hair Care; Skin Care; Anionic Surfactants; Functional Materials; Sulfonate (Surfactants); Surfactants, and the other registry numbers are 105956-73-8; 106396-28-5; 110162-65-7; 113255-61-1; 130390-93-1; 135843-72-0; 138893-51-3; 141092-35-5; 201816-76-4; 202352-75-8, etc. Besides, it is odorless colorless to white waxy solid, which should be stored in sealed, cool and dry place at 2-8 °C. The chemical is stable, combustible, and incompatible with strong oxidizing agents. In addition, its molecular formula is C20H37NaO7S and molecular weight is 444.56.
Physical properties about Docusate sodium are: (1)ACD/LogP: 5.964; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 6.43; (6)ACD/BCF (pH 7.4): 6.35; (7)ACD/KOC (pH 5.5): 13.39; (8)ACD/KOC (pH 7.4): 13.23; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18;
Preparation of Docusate sodium: this chemical can be prepared by Sodium metabisulfite and Diisooctyl maleate. Frist, you can use Diisooctyl maleate to react with aliphatic alcohol.
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Then use the resultant to react with Sodium metabisulfite by heating.
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Uses of Docusate sodium: this chemical is an anionic surfactant and a common ingredient in consumer products, especially laxatives of the stool softener type. It also can be used as surfactant in reverse micelle encapsulation studies. Similarly, it is a pesticide used popularly for crops of olives, almonds, wine grapes, corn and oranges. The product is an excellent emulsifier, detergent and penetrant that is used in textile industry.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful if swallowed and risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)C(C(=O)OCC(CC)CCCC)CC(=O)OCC(CC)CCCC
(2)InChI: InChI=1/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1;
(3)InChIKey: APSBXTVYXVQYAB-REWHXWOFAT;
The toxicity data is as follows:;
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 60mg/kg (60mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 428, 1949. | |
| mouse | LD50 | oral | 2643mg/kg (2643mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Drug and Chemical Toxicology. Vol. 1, Pg. 89, 1977/1978. |
| rat | LD50 | intraperitoneal | 590mg/kg (590mg/kg) | VASCULAR: STRICTIRA; CJAMGES OM VESSE;S | Bromatologia i Chemia Toksykologiczna. Vol. 7, Pg. 161, 1974. |
| rat | LD50 | oral | 1900mg/kg (1900mg/kg) | Journal of the Society of Cosmetic Chemists. Vol. 13, Pg. 469, 1962. |
