octylbenzene

• ChemBase ID: 111719
• Molecular Formular: C14H22
• Molecular Mass: 190.32448
• Monoisotopic Mass: 190.1721507
• SMILES: CCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCc1ccccc1
• InChI: InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
• InChIKey: CDKDZKXSXLNROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octylbenzene
• IUPAC Traditional name: octylbenzene
• Synonyms: n-OCTYLBENZENE; Octylbenzene; 1-Phenyloctane; 1-Phenyloctane; n-Octylbenzene; Octylbenzene; 辛基苯; 1-苯基辛烷; 正辛基苯

Database IDs

• CAS Number: 2189-60-8
• EC Number: 218-582-1
• MDL Number: MFCD00009564
• Beilstein Number: 1906253
• PubChem SID: 24847141; 24886768; 162096628; 24886769
• PubChem CID: 16607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.598648
• LogD (pH = 7.4): 5.598648
• Log P: 5.598648
• Molar Refractivity: 63.3062 cm^3
• Polarizability: 25.089012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -36 °C(lit.); -36°C
• Boiling Point: 261-263 °C(lit.); 264-265°C
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 0.854; 0.858 g/mL at 25 °C(lit.)
• Refractive Index: 1.4840; n20/D 1.484; n20/D 1.484(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5(CH2)7CH3

DETAILS

MP Biomedicals - 05220558

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113190

Packaging
5, 25, 100 g in glass bottle