2-(pentan-2-yl)phenol

• ChemBase ID: 107495
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCCC(C)c1ccccc1O
• Canonical SMILES: CCCC(c1ccccc1O)C
• InChI: InChI=1S/C11H16O/c1-3-6-9(2)10-7-4-5-8-11(10)12/h4-5,7-9,12H,3,6H2,1-2H3
• InChIKey: ROMXEVFSCNLHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentan-2-yl)phenol
• IUPAC Traditional name: phenol, 2-sec-pentyl-
• Synonyms: o-sec-AMYLPHENOL

Database IDs

• CAS Number: 87-26-3
• PubChem SID: 162093393
• PubChem CID: 99016

CALCULATED PROPERTIES

• Acid pKa: 10.484255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8038225
• LogD (pH = 7.4): 3.8034713
• Log P: 3.803827
• Molar Refractivity: 51.4317 cm^3
• Polarizability: 20.088543 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235°C
• Density: 0.96 g/ml

Safety Information

• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64