Squalane supplier | CasNO.111-01-3

Name
Squalane
EINECS 203-825-6
CAS No. 111-01-3
Article Data34
CAS DataBase
Density 0.803 g/cm³
Solubility Not miscible or difficult to mix in water.
Melting Point -38 °C(lit.)
Formula C₃₀H₆₂

Boiling Point 470.3 °C at 760 mmHg

Molecular Weight 422.822

Flash Point 217.8 °C

Transport Information

Appearance viscous colourless liquid

Safety 26-36

Risk Codes 36/37/38

Molecular Structure

Hazard Symbols Xi

Synonyms Dodecahydrosqualene;Fitoderm;Mild Finish 20P;NSC 6851;Nikko Squalane;Perhydrosqualene;Phtyosqualan;Phytiane LS;Phytosqualan;Pripure 3759;Pripure 379;Pripure SQV 3759;Robane;SQ-CONO;SophimSqualane-S;Spinacane;Squalan;Squalane;Squalane N;Super Squalane;Vitabiosol;2,6,10,15,19,23-Hexamethyltetracosane;Cetiol SQ;Cosbiol;

PSA 0.00000

LogP 11.08440

Synthetic route

111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogen In ethanol at 50℃; under 760.051 Torr; for 6h; Reagent/catalyst; Temperature; Solvent; chemoselective reaction; 99.6%

With hydrogen; nickel

With palladium 10% on activated carbon; hydrogen In ethanol at 100℃; under 3750.38 Torr; for 1h; Autoclave;

111-02-4
squalene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogen at 200℃; under 3000.3 Torr; for 6h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Time; Green chemistry; chemoselective reaction; 99.5%

With palladium on activated charcoal; tetrabutylammomium bromide; sodium hydroxide; silicon at 100℃; for 144h; Schlenk technique; 89%

With platinum at 100 - 200℃; Hydrogenation.unter Druck entstehen Praeparate von unterschiedlichen Eigenschaften;

C30H50

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With palladium 10% on activated carbon; hydrogen In tetrahydrofuran; water at 20℃; Solvent; Flow reactor; 95%

(6E,18E)-2,6,10,15,19,23-hexamethyl-2,6,18,22-tetracosatetraene-11,13-diyne-10,15-diol

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogenchloride; hydrogen; palladium on activated charcoal In acetic acid at 100℃; for 12h; 94%

78791-60-3
(Z)-2,6,10,15,19,23-Hexamethyl-tetracos-12-ene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogen; palladium on activated charcoal In ethanol Yield given;

111-02-4, 7683-64-9, 24566-13-0, 56782-22-0, 66700-96-7, 72258-60-7, 135092-55-6
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-tetracosa-2,6,10,14,18,22-hexaene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogen; palladium on activated charcoal In ethyl acetate Yield given;

198-55-0
PERYLENE

Squalane radical cation

A

198-55-0
perylene radical cation

B

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

In various solvent(s) at 23℃; Rate constant; Irradiation;

...Expand

1626-09-1
2,7-octanedione

(+-)-4,8-dimethyl-nonyl magnesium chloride

(+-)-4,8-dimethyl-nonyl magnesium chloride

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

anschl. Dehydratisierung und Hydrierung;

111-02-4
squalene

nickel

nickel

active coal

active coal

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Hydrogenation;

...Expand

111-02-4
squalene

nickel

nickel

kieselguhr

kieselguhr

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Hydrogenation;

...Expand

111-02-4
squalene

platinum black

platinum black

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

at 200℃; Hydrogenation;

(6E,18E)-2,6,10,15,19,23-hexamethyl-2,6,18,22-tetracosatetraene-11,13-diyne-10,15-diol

A

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

B
mixture of partially hydrogenated substrate

mixture of partially hydrogenated substrate

Conditions

Conditions Yield

With hydrogenchloride; hydrogen; palladium on activated charcoal In acetic acid at 100℃; for 12h; Product distribution; var. catalysts, solvents, temperatures, times and hydrogen pressures; A 100 % Chromat.
B n/a

3796-70-1
trans geranyl acetone

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 2 steps
1: 20percent aq. KOH, N-methylphthalimide, NH3(liquid) / 3 h / 15 - 20 °C
2: 94 percent / H2, 3 M HCl / 5percent Pd/C / acetic acid / 12 h / 100 °C
View Scheme

59905-15-6, 115460-14-5
dehydronerolidol

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 2 steps
1: 86.2 percent / copper(II) acetate, pyridine, air / hexane
2: 94 percent / H2, 3 M HCl / 5percent Pd/C / acetic acid / 12 h / 100 °C
View Scheme

106-28-5
Farnesol

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 3 steps
1: 60 percent / methanesulfonyl chloride, pyridine / pentane
2: 1.) Pd2(dba)3CHCl3 / 1.) benzene; 2.) irradiation, acetonitrile
3: H2 / Pd/C / ethyl acetate
View Scheme

6784-45-8
1-chloro-3,7,11-trimethyldodeca-2,6,10-triene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 2 steps
1: 1.) Pd2(dba)3CHCl3 / 1.) benzene; 2.) irradiation, acetonitrile
2: H2 / Pd/C / ethyl acetate
View Scheme

6784-45-8, 67023-85-2, 72132-86-6, 67023-84-1
(2E,6E)-farnesyl chloride

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 2 steps
1: 1.) Pd2(dba)3CHCl3 / 1.) benzene; 2.) irradiation, acetonitrile
2: H2 / Pd/C / ethyl acetate
View Scheme

19317-11-4
farnesal

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 3 steps
1: H2 / Pd/C / ethanol
2: Mg(Hg), TiCl4 / tetrahydrofuran / 12 h / Ambient temperature
3: H2 / Pd/C / ethanol
View Scheme

13786-84-0
3,7,11-trimethyldodecanal

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 2 steps
1: Mg(Hg), TiCl4 / tetrahydrofuran / 12 h / Ambient temperature
2: H2 / Pd/C / ethanol
View Scheme

78791-59-0
((E)-7,11-Dimethyl-3-methylene-dodeca-6,10-diene-1-sulfinyl)-benzene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Multi-step reaction with 4 steps
1: 1.) Ac2O, (CF3CO)2O, r.t., 48 hr 2.) EtOH, 1N NaOH
2: H2 / Pd/C / ethanol
3: Mg(Hg), TiCl4 / tetrahydrofuran / 12 h / Ambient temperature
4: H2 / Pd/C / ethanol
View Scheme

460-12-8
Butadiyne

1604-34-8
6,10-dimethyl-undecan-2-one

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

18794-84-8, 28973-97-9, 77129-48-7
7,11-dimethyl-3-methylene-1,6,10-dodecatriene

A

1350472-09-1
neosqualane

B

1350472-07-9
isosqualane

C

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Stage #1: 7,11-dimethyl-3-methylene-1,6,10-dodecatriene; triethylaluminum; zirconium(IV) chloride In n-heptane; toluene at 100℃; for 16h;
Stage #2: With hydrogen; palladium on activated charcoal under 51716.2 Torr; Product distribution / selectivity;

...Expand

51627-57-7
isosqualene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With hydrogen; palladium on activated charcoal at 50℃; under 22502.3 Torr; for 16h; Product distribution / selectivity;

502-61-4
(E,E)-alpha-farnesene

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Stage #1: (E,E)-alpha-farnesene With palladium(II) acetylacetonate; 2,6-diisopropylphenol; triphenylphosphine at 115℃; for 12h; Inert atmosphere; Schlenk technique;
Stage #2: With palladium 10% on activated carbon; hydrogen In toluene at 85℃; under 30003 Torr; for 12h; Reagent/catalyst; Solvent; Temperature; Autoclave;

18794-84-8
(E)-β-farnesene

A

1350472-07-9
isosqualane

B

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

Stage #1: (E)-β-farnesene With diethylaluminium chloride In n-heptane; toluene for 12h; Glovebox; Schlenk technique; Inert atmosphere; Heating;
Stage #2: With palladium 10% on activated carbon; hydrogen In toluene at 85℃; under 30003 Torr; for 12h; Reagent/catalyst; Autoclave; A 59.5 %Chromat.
B 6.2 %Chromat.

C30H48

A

1350472-07-9
isosqualane

B

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

Conditions

Conditions Yield

With palladium 10% on activated carbon; hydrogen In toluene at 85℃; for 12h; Autoclave;

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

16514-83-3
2H,6H,10H,15H,19H,23H-dotriacontadeuterio-2,6,10,15,19,23-hexakis-trideuteriomethyl-tetracosane

Conditions

Conditions Yield

With 5% rhodium-on-charcoal; hydrogen; water-d2 at 160℃; for 24h; 92%

64156-02-1
3-methyloctane cation

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

A

2216-33-3, 116783-15-4
3-methyloctane

B

79054-29-8
squalane cation

Conditions

Conditions Yield

at -267.2℃; Mechanism; Irradiation; also 72 deg C,;

...Expand

101-72-4
N-phenyl-N'-isopropyl-p-phenylenediamine

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

photo-oxidation products

photo-oxidation products

Conditions

Conditions Yield

With oxygen at 35℃; Mechanism; Irradiation; study of the retardant efficiency of I on rate of oxidation;

111-01-3
2,6,10,15,19,23-hexamethyltetracosane

A

131974-31-7
2,6,10,15,19,23-Hexamethyl-tetracosan-2-ol

B

2,6,10,15,19,23-hexamethyl-tetracosan-9-one

C

2,6,10,15,19,23-hexamethyl-tetracosan-6-ol

D

2,6,10,15,19,23-hexamethyl-tetracosane-2,19-diol

Conditions

Conditions Yield

With 1H-imidazole; Oxone; 5,10,15,20-tetra(2',6'-dichlorophenyl)-phenylporphyrinatomanganese(III) acetate; phosphate buffer; benzyldimethyltetradecylammonium chloride In dichloromethane at 20℃; for 48h; pH=7; A 0.047 g
B 0.026 g
C 0.059 g
D 0.014 g

...Expand

Squalane Consensus Reports
Reported in EPA TSCA Inventory.
Squalane Specification

The Squalane is an organic compound with the formula C₃₀H₆₂. The systematic name of this chemical is 2,6,10,15,19,23-hexamethyltetracosane. With the CAS registry number 111-01-3, it is also named as tetracosane, 2,6,10,15,19,23-hexamethyl-. The product's categories are Biochemistry; Terpenes; Terpenes (Others); Gas Chromatography; Packed GC; Stationary Phases. Besides, it is a viscous colourless liquid, which should be stored in cool and ventilated place. It is used for gas chromatography fixed fluid.

Physical properties about Squalane are: (1)ACD/LogP: 15.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 15.59; (4)ACD/LogD (pH 7.4): 15.59; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#Freely Rotating Bonds: 21; (10)Index of Refraction: 1.447; (11)Molar Refractivity: 140.78 cm³; (12)Molar Volume: 525.9 cm³; (13)Polarizability: 55.81×10^-24cm³; (14)Surface Tension: 28 dyne/cm; (15)Density: 0.803 g/cm³; (16)Flash Point: 217.8 °C; (17)Enthalpy of Vaporization: 70.48 kJ/mol; (18)Boiling Point: 470.3 °C at 760 mmHg; (19)Vapour Pressure: 1.45E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by (6E,18E)-2,6,10,15,19,23-hexamethyl-2,6,18,22-tetracosatetraene-11,13-diyne-10,15-diol. This reaction will need reagent H₂, 3 M HCl, catalyst 5percent Pd/C and solvent acetic acid. The reaction time is 12 hours with reaction temperature of 100 °C. The yield is about 94%.

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 protective clothing. 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: C(CCCC(CCCC(C)CCCC(C)C)C)C(C)CCCC(C)CCCC(C)C
(2)InChI: InChI=1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
(3)InChIKey: PRAKJMSDJKAYCZ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
(5)Std. InChIKey: PRAKJMSDJKAYCZ-UHFFFAOYSA-N

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Conditions	Yield
With hydrogen In ethanol at 50℃; under 760.051 Torr; for 6h; Reagent/catalyst; Temperature; Solvent; chemoselective reaction;	99.6%
With hydrogen; nickel
With palladium 10% on activated carbon; hydrogen In ethanol at 100℃; under 3750.38 Torr; for 1h; Autoclave;

Conditions	Yield
With hydrogen at 200℃; under 3000.3 Torr; for 6h; Catalytic behavior; Reagent/catalyst; Temperature; Pressure; Time; Green chemistry; chemoselective reaction;	99.5%
With palladium on activated charcoal; tetrabutylammomium bromide; sodium hydroxide; silicon at 100℃; for 144h; Schlenk technique;	89%
With platinum at 100 - 200℃; Hydrogenation.unter Druck entstehen Praeparate von unterschiedlichen Eigenschaften;

Product Name

Squalane

Synthetic route

Squalane Consensus Reports

Squalane Specification

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