octadecylbenzene

• ChemBase ID: 52195
• Molecular Formular: C24H42
• Molecular Mass: 330.59028
• Monoisotopic Mass: 330.32865134
• SMILES: C(CCCCCCCCCCCCCCCCC)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C24H42/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24/h17,19-20,22-23H,2-16,18,21H2,1H3
• InChIKey: WSVDSBZMYJJMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecylbenzene
• IUPAC Traditional name: benzene, octadecyl-
• Synonyms: 1-Phenyloctadecane; n-OCTADECYL BENZENE; Octadecylbenzene; 1-Phenyloctadecane; 十八烷基苯; 1-苯基十八烷

Database IDs

• CAS Number: 4445-07-2
• EC Number: 224-684-7
• MDL Number: MFCD00048500
• Beilstein Number: 2106657
• PubChem SID: 24886721; 162056958
• PubChem CID: 78187

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.044334
• LogD (pH = 7.4): 10.044334
• Log P: 10.044334
• Molar Refractivity: 109.3162 cm^3
• Polarizability: 43.557785 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 34-36°C; 35-37 °C(lit.)
• Boiling Point: 408 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)17CH3