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

• ChemBase ID: 102757
• Molecular Formular: C30H50
• Molecular Mass: 410.718
• Monoisotopic Mass: 410.3912516
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C
• Canonical SMILES: C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C30H50/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/h15-18,23-24H,9-14,19-22H2,1-8H3
• InChIKey: YYGNTYWPHWGJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene; (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
• IUPAC Systematic name: 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
• IUPAC Traditional name: squalene
• Synonyms: 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexene; SQUALENE; 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene; Squalene; (6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene; (all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene; (E,E,E,E)-Squalene; Nikko Squalane EX; Spinacene; Squalen; all-trans-Squalene; trans-Squalene; 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene; 2,6,10,15,19,23-六甲基-2,6,10,14,18,22-廿四碳六烯; 角鲨烯; 角鲨烯;三十六碳六烯

Database IDs

• CAS Number: 111-02-4; 7683-64-9
• EC Number: 203-826-1
• MDL Number: MFCD00008912
• Beilstein Number: 1728919
• Merck Index: 148768
• PubChem SID: 162090071; 24867671; 24899564
• PubChem CID: 638072; 1105
• CHEBI ID: 15440
• CHEMBL: 458402
• Chemspider ID: 1074
• KEGG ID: C00751
• MeSH Name: Squalene
• Unique Ingredient Identifier: 7QWM220FJH
• Wikipedia Title: Squalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.422011
• LogD (pH = 7.4): 10.422011
• Log P: 10.422011
• Molar Refractivity: 144.6178 cm^3
• Polarizability: 54.78874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: light yellow liquid; Liquid; Pale yellow, translucent liquid
• Melting Point: -75 °C(lit.); -75°C; -75°C
• Boiling Point: 285 °C/25 mmHg(lit.); 285°C (at 3.3 kPa); 285°C @ 25mm; 285°C/25mm
• Flash Point: 110 °C; 110°C; 218°C(424°F); 230 °F
• Density: 0.855; 0.855 g/ml; 0.858 g cm^-3; 0.858 g/mL at 25 °C(lit.); 0.8584 g/ml
• Refractive Index: 1.4955; n20/D 1.494(lit.); n20/D 1.496
• Vapor Pressure: 2 mm Hg @ 240°C (464oF)
• Partition Coefficient: 12.188
• Viscosity: 12 cP (at 20 °C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XB6010000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); ≥98%; 95+%; 97%; 98%; 98-100%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: [(CH3)2C[=CHCH2CH2C(CH3)]2=CHCH2-]2

DETAILS

MP Biomedicals - 02102948

Purity: 98-100%
1 ml = approx. 0.86 g

MP Biomedicals - 05218579

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S3626

Biochem/physiol Actions
Biosynthetic precursor to all steroids. Cytoprotective to normal cells exposed to carcinogens and antitumor agents.
Packaging
1 L in glass bottle
10, 100, 500 mL in glass bottle

Toronto Research Chemicals - S683800

Squalene is a natural triterpene that plays an important role in the synthesis of cholesterol, steroid hormones, and vitamin D in the human body. Squalene is commonly used as a biochemical precursor in the preparation of steroids. Squalene is also a natur

REFERENCES

• Smith, T.J.: Exp. Op. Invest. Drugs, 9, 1841 (2000)
• Bloch, K.E.: Crit. Rev. Biochem. Mol. Biol., 14, 47 (2000)
• Huang, Z.R. et al.: Molecules, 14, 540 (2000)