2,6,10,14-tetramethylhexadecane

• ChemBase ID: 128972
• Molecular Formular: C20H42
• Molecular Mass: 282.54748
• Monoisotopic Mass: 282.32865134
• SMILES: CCC(C)CCCC(C)CCCC(C)CCCC(C)C
• Canonical SMILES: CCC(CCCC(CCCC(CCCC(C)C)C)C)C
• InChI: InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3
• InChIKey: GGYKPYDKXLHNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,14-tetramethylhexadecane
• IUPAC Traditional name: phytane
• Synonyms: Phytane; 2,6,10,14-Tetramethylhexadecane; Phytane; 2,6,10,14-四甲十六烷; 植烷

Database IDs

• CAS Number: 638-36-8
• EC Number: 211-332-2
• MDL Number: MFCD00060946
• Beilstein Number: 1744639
• PubChem SID: 24887536; 162223274
• PubChem CID: 12523
• CHEBI ID: 48937
• Chemspider ID: 12006
• MeSH Name: phytane
• Wikipedia Title: Phytane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.724901
• LogD (pH = 7.4): 8.724901
• Log P: 8.724901
• Molar Refractivity: 93.6126 cm^3
• Polarizability: 37.686634 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Boiling Point: 69 - 71°C (at 100 mPa); 69-71 °C/0.001 mmHg(lit.)
• Density: 0.791 g/mL at 20 °C(lit.); 791 mg mL^-1 (at 20 °C)
• Odor: Odourless

Safety Information

• German water hazard class: 3
• Safety Statements: S24/25
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H42