pentadecylbenzene

• ChemBase ID: 111862
• Molecular Formular: C21H36
• Molecular Mass: 288.51054
• Monoisotopic Mass: 288.28170115
• SMILES: CCCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
• InChIKey: JIRNEODMTPGRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecylbenzene
• IUPAC Traditional name: 1-phenylpentadecane
• Synonyms: n-PENTADECYLBENZENE; Pentadecylbenzene; 1-Phenylpentadecane; 十五烷基苯; 1-苯基十五烷

Database IDs

• CAS Number: 2131-18-2
• EC Number: 218-352-0
• MDL Number: MFCD00015083
• Beilstein Number: 1911130
• PubChem SID: 24887019; 162096745
• PubChem CID: 16476

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.7106285
• LogD (pH = 7.4): 8.7106285
• Log P: 8.7106285
• Molar Refractivity: 95.5132 cm^3
• Polarizability: 38.016983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 22 °C(lit.)
• Boiling Point: 373 °C(lit.)
• Density: 0.855 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.482

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H36

DETAILS

MP Biomedicals - 05221414

MP Biomedicals Rare Chemical collection