1-Octanesulfonic acid supplier

Name
1-OCTANE SULFONIC ACID
EINECS 223-535-3
CAS No. 3944-72-7
Article Data15
CAS DataBase
Density 1.084 g/cm³
Solubility
Melting Point
Formula C₈H₁₈O₃S
Boiling Point
Molecular Weight 194.295
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Octylsulfonicacid;n-Octanesulfonic acid;
PSA 62.75000
LogP 3.31550

Synthetic route

: 111-88-6
Octanethiol

A: 6-methylheptane-1-sulfonyl chloride

B: 4127-28-0
1-chlorooctanesulphonyl chloride

C: 1-chlorooctanesulphinyl chloride

D: 3944-71-6
1-octanesulfinic acid

E: 7795-95-1
octane-1-sulfonyl chloride

F: 3944-72-7
1-octanesulfonic acid

G: 7651-62-9
S-octyl octane-1-sulfonothiolate

Conditions

Conditions	Yield
With hydrogenchloride; water; chlorine at 6 - 20℃; for 6 - 9h; Industry scale;	A 0.3% B 0.25% C 0.1% D 0.1% E 97% F 0.2% G 0.1%

...Expand

: 111-88-6
Octanethiol

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution;	95%
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution;	93%

: 1633-83-6
1,4-butane sultone

: 109-72-8, 29786-93-4
n-butyllithium

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With diethyl ether

: 111-85-3
1-Chlorooctane

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With water; sodium sulfite at 200℃;

: 3547-33-9
3-thiaundecanol

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With nitric acid

: 111-66-0
oct-1-ene

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With methanol; ammonium hydrogen sulfite; 2,2-bis(tert-butylperoxy)butane at 120℃;
With methanol; ammonium hydrogen sulfite; tert-Butyl peroxybenzoate at 120℃;
With sodium hydrogensulfite

: 7647-01-0
hydrogenchloride

: 64-17-5
ethanol

: 5455-54-9
ethyl octanesulfonate

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
Rate constant; bei Siedetemperatur;

...Expand

: 7647-01-0
hydrogenchloride

: 64-17-5
ethanol

: 7795-95-1
octane-1-sulfonyl chloride

A: 3944-72-7
1-octanesulfonic acid

B: 5455-54-9
ethyl octanesulfonate

Conditions

Conditions	Yield
Zeitlicher Verlauf der Solvolyse, bei Siedetemperatur;

...Expand

: 111-65-9
octane

: 3944-72-7
1-octanesulfonic acid

Conditions

Conditions	Yield
With sulfur dioxide; oxygen; acetic acid; bis(acetylacetonate)oxidovanadium(IV) at 60℃; under 758.326 Torr; for 15h; Conversion of starting material;

: 3944-72-7
1-octanesulfonic acid

: 7795-95-1
octane-1-sulfonyl chloride

Conditions

Conditions	Yield
With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; potassium chloride at 25℃; for 0.0333333h; Neat (no solvent);	90%

: 3944-72-7
1-octanesulfonic acid

: 98487-74-2
octane-1-sulfonyl azide

Conditions

Conditions	Yield
With sodium azide; trichloroacetonitrile; triphenylphosphine In acetonitrile at 20℃; for 2h;	84%

: 3944-72-7
1-octanesulfonic acid

: 822-27-5
dioctyl disulfide

Conditions

Conditions	Yield
With PPA; tetra-(n-butyl)ammonium iodide; potassium iodide In sulfolane at 80℃; for 5h;	66%
With tetra-(n-butyl)ammonium iodide; potassium iodide In sulfolane at 80℃; for 5h;	66%

: 1117-96-0
Diazoethan

: 3944-72-7
1-octanesulfonic acid

: 5455-54-9
ethyl octanesulfonate

Conditions

Conditions	Yield
With diethyl ether

: 186581-53-3, 908094-01-9
diazomethane

: 3944-72-7
1-octanesulfonic acid

: 10307-28-5
1-octanesulfonic acid methyl ester

1-Octanesulfonic acid Specification

The 1-Octanesulfonic acid is an organic compound with the formula C₈H₁₈O₃S. The IUPAC name of this chemical is octane-1-sulfonic acid. With the CAS registry number 3944-72-7, it is also named as octanesulfonic acid. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about 1-Octanesulfonic acid are: (1)ACD/LogP: 1.83; (2)ACD/LogD (pH 5.5): -1.44; (3)ACD/LogD (pH 7.4): -1.67; (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: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 51.75 Å²; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 49.43 cm³; (14)Molar Volume: 179.1 cm³; (15)Polarizability: 19.59×10^-24cm³; (16)Surface Tension: 39.9 dyne/cm; (17)Density: 1.084 g/cm³.

Uses of 1-Octanesulfonic acid: it can be used to produce dioctyldisulfane at temperature of 80 °C. It will need reagent polyphosphoric acid, (n-C₄H₉)₄N(1+)*I(1-), KI and solvent tetrahydrothiophene 1,1-dioxide with reaction time of 5 hours. The yield is about 66%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)CCCCCCCC
(2)InChI: InChI=1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
(3)InChIKey: WLGDAKIJYPIYLR-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
(5)Std. InChIKey: WLGDAKIJYPIYLR-UHFFFAOYSA-N

Product Name

1-OCTANE SULFONIC ACID

Synthetic route

1-Octanesulfonic acid Specification

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