tetradecylbenzene

• ChemBase ID: 156241
• Molecular Formular: C20H34
• Molecular Mass: 274.48396
• Monoisotopic Mass: 274.26605109
• SMILES: CCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C20H34/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19-20/h13,15-16,18-19H,2-12,14,17H2,1H3
• InChIKey: JZALLXAUNPOCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecylbenzene
• IUPAC Traditional name: 1-phenyltetradecane
• Synonyms: Tetradecylbenzene; 1-Phenyltetradecane; 1-Phenyltetradecane; n-Tetradecylbenzene; 十四烷基苯; 正十四烷基苯

Database IDs

• CAS Number: 1459-10-5
• EC Number: 215-950-3
• MDL Number: MFCD00015080
• Beilstein Number: 2047457
• PubChem SID: 24888728; 162250379; 24888729
• PubChem CID: 15086

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.26606
• LogD (pH = 7.4): 8.26606
• Log P: 8.26606
• Molar Refractivity: 90.9122 cm^3
• Polarizability: 36.17007 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16 °C; 16 °C(lit.); 9°C
• Boiling Point: 196°C/6mm; 359 °C(lit.)
• Density: 0.854 g/mL at 20 °C(lit.); 0.8565
• Refractive Index: 1.4856; n20/D 1.481

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); ≥99.5% (GC); 97%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)13CH3