2,6,10,15,19,23-hexamethyltetracosane

• ChemBase ID: 107850
• Molecular Formular: C30H62
• Molecular Mass: 422.81328
• Monoisotopic Mass: 422.48515198
• SMILES: CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C
• 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
• InChIKey: PRAKJMSDJKAYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,15,19,23-hexamethyltetracosane
• IUPAC Traditional name: squalane
• Synonyms: Perhydrosqualene; Dodecahydrosqualene; 2,6,10,15,19,23-Hexamethyltetracosane; Cosbiol; Robane; Squalane; SQUALANE; 2,6,10,15,19,23-Hexamethyltetracosane; 角鲨烷;异三十烷; 2,6,10,15,19,23-六甲基二十四烷; 全氢化角鲨烯; 异三十烷; 鲨鱼烷; 角鲨烷

Database IDs

• CAS Number: 111-01-3
• EC Number: 203-825-6
• MDL Number: MFCD00008953
• Beilstein Number: 776019
• Merck Index: 148767
• PubChem SID: 162093540; 24888405; 24868014; 24888406; 24854038
• PubChem CID: 8089
• Chemspider ID: 7798
• KEGG ID: D05915
• MeSH Name: squalane
• Unique Ingredient Identifier: GW89575KF9
• Wikipedia Title: Squalane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.855489
• LogD (pH = 7.4): 12.855489
• Log P: 12.855489
• Molar Refractivity: 139.5178 cm^3
• Polarizability: 56.156876 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -38 °C(lit.); -38°C; -38°C
• Boiling Point: 176 °C/0.05 mmHg(lit.); 176°C (at 7 Pa); 210-215°C/1mm
• Flash Point: 218 °C; 218°C(424°F); 424.4 °F
• Density: 0.81; 0.81 g/mL at 25 °C(lit.); 810 mg mL^-1
• Refractive Index: 1.4510; 1.452; n20/D 1.452; n20/D 1.452(lit.)
• Odor: Odorless
• Heat Capacity: 886.36 J K^-1 mol^-1
• Std enthalpy of combustion: -19.8062–-19.7964 MJ mol^-1
• Std enthalpy of formation: -871.1–-858.3 kJ mol^-1

Safety Information

• RTECS: SA7400000; XB6070000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26, S36
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: WARNING; Warning
• GHS Hazard statements: 315, 319, 335; H315-H319-H335
• GHS Precautionary statements: 261, 305+351+338; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (GC); ≥99.0%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: analytical standard; for GC; technical
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: [(CH3)2CH(CH2)3CH(CH3)(CH2)3CH(CH3)CH2CH2-]2

DETAILS

MP Biomedicals - 05205200

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 85630

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 234311

Packaging
5, 100, 500 g in glass bottle