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Basic Information
CAS No.: 142-31-4
Name: Sodium octyl sulfate
Article Data: 3
Molecular Structure:
Molecular Structure of 142-31-4 (Sodium octyl sulfate)
Formula: C8H17NaO4S
Molecular Weight: 232.276
Synonyms: Texapon 842;Octylsodium sulfate (6CI,7CI);Sulfuric acid, monooctyl ester, sodium salt(8CI,9CI);Cycloryl OS;Disponil SOS 842;Duponol 80;Polystep B 29;SOS;SipexOLS;Sodium capryl sulfate;Sodium n-octyl sulfate;Sulfochem NOS;
EINECS: 205-535-5
Density: 1.04
Melting Point: 195 °C (dec.)(lit.)
Flash Point: 93.3°C
Solubility: soluble in water
Appearance: white solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
PSA: 74.81000
LogP: 2.90450
Synthetic route
111-87-5

octanol

142-31-4

sodium octyl sulphate

Conditions
ConditionsYield
Stage #1: octanol With sodium hydride In 1,4-dioxane at 20℃; for 1h;
Stage #2: With triethylamine sulfurtrioxide In 1,4-dioxane at 20℃;
96%
With chlorosulfonic acid; sodium hydroxide 1.) 30 min, 5 deg C, CH2Cl2; Multistep reaction;
β-cyclodextrin, 1:1 complex with NaSO4C8H17

β-cyclodextrin, 1:1 complex with NaSO4C8H17

A

142-31-4

sodium octyl sulphate

B

β-cyclodextrin

β-cyclodextrin

Conditions
ConditionsYield
In water at 25℃; Equilibrium constant; dissociation;
142-31-4

sodium octyl sulphate

21032-39-3

3-(butoxycarbonyl)-1-methylpyridinium iodide

1048382-81-5

3-(butoxycarbonyl)-1-methylpyridinium octyl sulfate

Conditions
ConditionsYield
In water for 0.166667h;100%
1122146-85-3

3-methyl-1-(propoxyethoxyethoxycarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

1122146-91-1

3-methyl-1-(propoxyethoxyethoxycarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;98%

2,3-dimethyl-1-(pyrrolidinylcarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

2,3-dimethyl-1-(pyrrolidinylcarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;98%

3-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-imidazolium bromide

142-31-4

sodium octyl sulphate

3-methyl-1-(pyrrolidinylcarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;97%
1122146-50-2

3-methyl-1-(ethoxyethoxycarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

1122146-56-8

3-methyl-1-(ethoxyethoxycarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;96%
808184-34-1

1-methyl-3-(pentoxycarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

911066-18-7

1-methyl-3-(pentoxycarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;96%
1122146-43-3

3-methyl-1-(methoxyethoxycarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

1122146-49-9

3-methyl-1-(methoxyethoxycarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;95%
1122147-13-0

2,3-dimethyl-1-(methoxyethoxyethoxycarbonylmethyl)imidazolium bromide

142-31-4

sodium octyl sulphate

1122147-19-6

2,3-dimethyl-1-(methoxyethoxyethoxycarbonylmethyl)imidazolium octylsulfate

Conditions
ConditionsYield
In water at 60℃; for 2h;94%
Raw Materials
111-87-5
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  • Sulfuric acid,monooctyl ester, sodium salt (1:1)

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    Sulfuric acid,monooctyl ester, sodium salt (1:1)

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    Sulfuric acid,monooctyl ester, sodium salt (1:1)142-31-4

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  • Sodium octyl sulfate

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    142-31-4

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    142-31-4

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Octyl sodium sulfate is an organic compound with the formula C8H17NaO4S. The IUPAC name of this chemical is sodium octyl sulfate. With the CAS registry number 142-31-4, it is also named as Sulphuric acid, monooctyl ester, sodium salt. The product's classification code is Drug / Therapeutic Agent. Besides, it is a white solid, which should be stored in a closed and cool place. It is used for biochemical studies and surfactants.

Physical properties about Octyl sodium sulfate are: (1)ACD/LogP: 3.27; (2)ACD/LogD (pH 5.5): -0.23; (3)ACD/LogD (pH 7.4): -0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 8.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)OCCCCCCCC
(2)InChI: InChI=1/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
(3)InChIKey: WFRKJMRGXGWHBM-REWHXWOFAY
(4)Std. InChI: InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
(5)Std. InChIKey: WFRKJMRGXGWHBM-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 396mg/kg (396mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 42, Pg. 283, 1953.
rat LD50 oral 3200mg/kg (3200mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: GASTRITIS

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 42, Pg. 283, 1953.