icosylbenzene

• ChemBase ID: 156694
• Molecular Formular: C26H46
• Molecular Mass: 358.64344
• Monoisotopic Mass: 358.35995147
• SMILES: CCCCCCCCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C26H46/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-24-21-19-22-25-26/h19,21-22,24-25H,2-18,20,23H2,1H3
• InChIKey: HPPLZROUJULWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosylbenzene
• IUPAC Traditional name: 1-phenyleicosane
• Synonyms: Eicosylbenzene; 1-Phenyleicosane; 二十烷基苯; 正苯基二十烷

Database IDs

• CAS Number: 2398-68-7
• MDL Number: MFCD03095476
• Beilstein Number: 2561141
• PubChem SID: 24868433; 162250831
• PubChem CID: 16975

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.933472
• LogD (pH = 7.4): 10.933472
• Log P: 10.933472
• Molar Refractivity: 118.5182 cm^3
• Polarizability: 47.251698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-43 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)19C6H5