hexadecylbenzene

• ChemBase ID: 112609
• Molecular Formular: C22H38
• Molecular Mass: 302.53712
• Monoisotopic Mass: 302.29735122
• SMILES: CCCCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3
• InChIKey: DEQLTFPCJRGSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecylbenzene
• IUPAC Traditional name: N-hexadecylbenzene
• Synonyms: Hexadecylbenzene; 1-Phenylhexadecane; n-HEXADECYL BENZENE; 十六烷基苯; 1-苯基十六烷

Database IDs

• CAS Number: 1459-09-2
• EC Number: 215-949-8
• MDL Number: MFCD00039871
• Beilstein Number: 1957737
• PubChem SID: 162097535
• PubChem CID: 15085

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.155197
• LogD (pH = 7.4): 9.155197
• Log P: 9.155197
• Molar Refractivity: 100.1142 cm^3
• Polarizability: 39.863907 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 27 °C(lit.)
• Boiling Point: 172 °C/1 mmHg(lit.)
• Density: 0.855 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.481

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Grade: purum
• Linear Formula: C6H5(CH2)15CH3