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Cas Database |
| Name |
(E,E,E,E)-Squalene |
EINECS | 203-826-1 |
| CAS No. | 111-02-4 | Density | 0.858 |
| PSA | 0.00000 | LogP | 10.60500 |
| Solubility | <0.1 g/100 mL at 19 ºC | Melting Point |
-75 ºC |
| Formula | C30H50 | Boiling Point | 285 ºC (25 mmHg) |
| Molecular Weight | 410.727 | Flash Point | 254.1°C |
| Transport Information | N/A | Appearance | Clear, slightly yellow liquid with a faint odor. |
| Safety | Moderately toxic by intravenous route. Slightly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2,6,10,14,18,22-Tetracosahexaene,2,6,10,15,19,23-hexamethyl-, (all-E)- (8CI); (E,E,E,E)-Squalene;2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene; Nikko Squalane EX;Spinacen; Spinacene; Squalen; Squalene; Super Squalene; all-trans-Squalene;trans-Squalene |
Article Data | 69 |
(E,E,E,E)-Squalene Synthetic route
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With bis(diphenylphosphino)propanepalladium(II) dichloride; lithium triethylborohydride In tetrahydrofuran at -78 - 20℃; for 50h; | 88.7% |
- 106-28-5
Farnesol
A
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
B
- 3899-18-1
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
C
- 66633-32-7
(E)-3,7,11-trimethyldodeca-1,6,10-triene
| Conditions | Yield |
|---|---|
| With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 2h; Solvent; Inert atmosphere; Reflux; regioselective reaction; | A 9% B 8% C 78% |
- 1299297-72-5
[(6E,10E,14E,18E)-13-(1-ethoxyethoxy)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With (1,2-bis(diphenylphosphino)ethane)palladium(II) chloride; lithium triethylborohydride In tetrahydrofuran; 1,4-dioxane at 20 - 70℃; for 10h; Inert atmosphere; | 77% |
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With 2,6-dimethylpyridine; trimethylsilyl trifluoromethanesulfonate at -78℃; | 70% |
| With 2,6-dimethylpyridine; trimethylsilyl trifluoromethanesulfonate In toluene at -78℃; for 12h; | 70% |
| Conditions | Yield |
|---|---|
| Stage #1: Farnesol With tert.-butyl lithium In tetrahydrofuran; n-heptane at -78 - 20℃; for 0.333333h; Inert atmosphere; Stage #2: With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 10h; Inert atmosphere; Reflux; | 67% |
| Multi-step reaction with 2 steps 1: PBr3 / tetrahydrofuran / 0.5 h / 0 °C 2: CuI; pyrrolidine; n-BuLi / diethyl ether / 1 h / -38 °C View Scheme | |
| Multi-step reaction with 2 steps 1: PBr3 / tetrahydrofuran / 0.5 h / 0 °C 2: CuI; pyrrolidine; n-BuLi / diethyl ether / 1 h / -38 °C View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine / CH2Cl2 / 0.5 h / -40 °C 2: lithium bromide / CH2Cl2; tetrahydrofuran / 1 h / 0 °C 3: 1) lithium biphenylide, barium iodide / 1) THF, -78 deg C, 30 min, 2) THF, a) -78 deg C, 3 h, b) 23 deg C, 16 h View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine / CH2Cl2 / 0.5 h / -40 °C 2: lithium chloride / CH2Cl2; tetrahydrofuran / 1 h / 0 °C 3: 1) lithium biphenylide, barium iodide / 1) THF, -78 deg C, 30 min, 2) THF, a) -78 deg C, 3 h, b) 23 deg C, 16 h View Scheme |
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With 2,4,6-trimethyl-pyridine; bis(cyclopentadienyl)titanium dichloride; manganese; chloro-trimethyl-silane; triphenylphosphine; palladium dichloride In tetrahydrofuran at 20℃; for 16h; Wurtz type coupling reaction; Inert atmosphere; stereoselective reaction; | 60% |
- 24163-93-7, 24163-94-8, 56881-57-3, 6874-67-5, 28290-41-7
farnesyl bromide
A
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
B
- 86342-81-6
(6E,14E)-2,6,10,11,15,19-Hexamethyl-10,11-divinyl-icosa-2,6,14,18-tetraene
C
- 86342-79-2
(6E,10E,16E)-2,6,10,13,17,21-hexamethyl-13-vinyl-docosa-2,6,10,16,20-pentaene
| Conditions | Yield |
|---|---|
| With chlorotris(triphenylphosphine)cobalt(I) In benzene for 0.5h; Ambient temperature; | A 55% B 12% C 22% |
| With chlorotris(triphenylphosphine)cobalt(I) In benzene for 3h; Ambient temperature; | A 55% B 12% C 22% |
- 106-28-5
Farnesol
A
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
B
- 66633-32-7
(E)-3,7,11-trimethyldodeca-1,6,10-triene
| Conditions | Yield |
|---|---|
| With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 6h; Inert atmosphere; Reflux; | A 23% B 42% |
| With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran for 4h; Time; Inert atmosphere; Reflux; | A 36% B 24% |
- 24163-93-7, 24163-94-8, 56881-57-3, 6874-67-5, 28290-41-7
farnesyl bromide
A
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With copper(l) iodide; lithium pyrrolidide | A 15% B 33% C 10% |
- 130673-53-9
4-{Phenyl-[(3E,7E)-4,8,12-trimethyl-1-((1E,5E)-2,6,10-trimethyl-undeca-1,5,9-trienyl)-trideca-3,7,11-trienyl]-phosphinoyl}-morpholine
- 111-02-4
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
| Conditions | Yield |
|---|---|
| With lithium; ethylamine; tert-butyl alcohol In tetrahydrofuran at 0℃; for 2.5h; | 31% |
(E,E,E,E)-Squalene Chemical Properties
IUPAC Name: (6Z,10E,14Z,18E)-2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene (111-02-4)
Synonyms : Trans-squalene ; (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
Molecular Structure: 
Molecular Formula: C30H50
Molecular Weight : 410.72
CAS Registry Number : 111-02-4
EINECS : 203-826-1
Product Categories: Biochemistry;Terpenes;Terpenes (Others)
Mol File: 111-02-4.mol
Surface Tension: 29.2 dyne/cm
Density: 0.848 g/cm3
Flash Point: 254.1 °C
Melting point -75 ºC
Enthalpy of Vaporization: 65.81 kJ/mol
Boiling Point: 429.3 °C at 760 mmHg
Vapour Pressure: 3.56E-07 mmHg at 25°C
Refractive index: 1.4945-1.4965
Water solubility: <0.1 g/100 mL at 19 ºC
refractive index : n20/D 1.494(lit.)
storage temp: 2-8°C
Water Solubility: <0.1 g/100 mL at 19 ºC
Appearance: Trans-squalene (111-02-4) is clear colourless to faint yellow oil .
(E,E,E,E)-Squalene Uses
Trans-squalene (111-02-4) is used for nutrition medicine,mainly for oral treatment of high-, low blood pressure, anemia, diabetes, liver cirrhosis, cancer, constipation, cavities; topical treatment of tonsillitis, wheezing, bronchitis, influenza, tuberculosis, rhinitis, gastric ulcer, duodenal ulcer, gall bladder stone , rheumatism and neuralgia.
(E,E,E,E)-Squalene Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1800mg/kg (1800mg/kg) | Japanese Journal of Cancer Research. Vol. 76, Pg. 1021, 1985. | |
| mouse | LD50 | oral | 5gm/kg (5000mg/kg) | Japanese Journal of Cancer Research. Vol. 76, Pg. 1021, 1985. |
(E,E,E,E)-Squalene Consensus Reports
Reported in EPA TSCA Inventory.
(E,E,E,E)-Squalene Safety Profile
Safety Statements 24/25
24/25: Trans-squalene (111-02-4) used, avoid contact with skin and eyes
WGK Germany 2
RTECS XB6010000
F 8-10-23
HS Code 29012980
(E,E,E,E)-Squalene Specification
Chemical Properties: clear colourless to faint yellow oil
General Description Clear, slightly yellow liquid with a faint odor.
Air & Water Reactions : May become discolored on exposure to air. Insoluble in water.
Reactivity Profile: (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene is incompatible with strong oxidizing agents. .
Health Hazard : ACUTE/CHRONIC HAZARDS: When heated to decomposition (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene emits toxic fumes of carbon monoxide and carbon dioxide.
Fire Hazard : (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene is probably combustible.
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