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Docusate Sodium

Catalog Number
ACM577117
CAS
577-11-7
Structure
IUPAC Name
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
Synonyms
Docusate sodium salt; Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt
Molecular Weight
444.56
Molecular Formula
C20H37NaO7S
Canonical SMILES
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/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
InChI Key
APSBXTVYXVQYAB-UHFFFAOYSA-M
Melting Point
173-179 °C(lit.)
Flash Point
199ºC
Purity
≥98.0%
Density
1.1g/ml
Solubility
SOL IN WATER (G/L): 15 (25 °C), 23 (40 °C), 30 (50 °C), 55 (70 °C); SOL IN CARBON TETRACHLORIDE, PETROLEUM ETHER, NAPHTHA, XYLENE, DIBUTYL PHTHALATE, LIQUID PETROLATUM, ACETONE, ALCOHOL, VEGETABLE OILS; VERY SOL IN WATER-MISCIBLE ORGANIC SOLVENTS;FREELY SOL IN GLYCERIN;Water Solubility = 71000 mg/L @ 25 °C
Appearance
Solid
Storage
4°C, sealed storage, away from moisture and light*In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture and light)
Active Content
80%
Physical State
Solid
Typical Applications
Use as wetting agent, permeating agent.
Use as emulsifying agent, dispersing agent.
Spec Sheet
Custom Q&A

What is the molecular formula of Docusate Sodium?

The molecular formula of Docusate Sodium is C20H37NaO7S.

What are some synonyms for Docusate Sodium?

Some synonyms for Docusate Sodium are Dioctyl sodium sulfosuccinate, Aerosol OT, and Dioctyl sulfosuccinate sodium salt.

What is the molecular weight of Docusate Sodium?

The molecular weight of Docusate Sodium is 444.6 g/mol.

What is the IUPAC name of Docusate Sodium?

The IUPAC name of Docusate Sodium is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

What is the InChI code for Docusate Sodium?

The InChI code for Docusate Sodium is InChI=1S/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

What is the InChIKey for Docusate Sodium?

The InChIKey for Docusate Sodium is APSBXTVYXVQYAB-UHFFFAOYSA-M.

What is the Canonical SMILES of Docusate Sodium?

The Canonical SMILES of Docusate Sodium is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].

What is the hydrogen bond donor count of Docusate Sodium?

The hydrogen bond donor count of Docusate Sodium is 0.

What is the hydrogen bond acceptor count of Docusate Sodium?

The hydrogen bond acceptor count of Docusate Sodium is 7.

How many rotatable bonds does Docusate Sodium have?

Docusate Sodium has 18 rotatable bonds.

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