2,2,4,4,6,8,8-heptamethylnonane

• ChemBase ID: 104823
• Molecular Formular: C16H34
• Molecular Mass: 226.44116
• Monoisotopic Mass: 226.26605109
• SMILES: CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
• Canonical SMILES: CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C
• InChI: InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3
• InChIKey: VCLJODPNBNEBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4,6,8,8-heptamethylnonane
• IUPAC Traditional name: isocetane
• Synonyms: HMN; 2,2,4,4,6,8,8-Heptamethylnonane; 2,2,4,4,6,8,8-HEPTAMETHYLNONANE; Isocetane; 2,2,4,4,6,8,8-七甲基壬烷

Database IDs

• CAS Number: 4390-04-9
• EC Number: 224-506-8
• MDL Number: MFCD00008856
• Beilstein Number: 1840009
• PubChem SID: 162091721; 24847862
• PubChem CID: 20414
• Chemspider ID: 19228
• Unique Ingredient Identifier: 918X1OUF1E
• Wikipedia Title: Isocetane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5130615
• LogD (pH = 7.4): 6.5130615
• Log P: 6.5130615
• Molar Refractivity: 74.8309 cm^3
• Polarizability: 30.298597 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 239-240°C; 240 °C(lit.); 240.05°C (513.2K)
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C; 96.00 °C
• Density: 0.780; 0.793 g/ml; 0.793 g/mL at 25 °C(lit.); 793 mg mL^-1
• Refractive Index: 1.439; 1.4400; n20/D 1.439(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C); 130 Pa (at 20 °C)
• Vapor Density: 7.9 (vs air)
• Odor: Odourless
• Heat Capacity: 458.80 J K^-1 mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: R:18
• Safety Statements: S:9-16-29
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97+%; 98%
• Linear Formula: (CH3)3CCH2CH(CH3)CH2C(CH3)2CH2C(CH3)3

DETAILS

MP Biomedicals - 05211559

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157322

1 ml = approx. 0.79 g

Sigma Aldrich - 128511

Packaging
25, 100 g in glass bottle