3-phenylpentan-3-ol

• ChemBase ID: 111738
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCC(O)(CC)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)(CC)O
• InChI: InChI=1S/C11H16O/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
• InChIKey: XXCPOPNECJIJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpentan-3-ol
• IUPAC Traditional name: 3-phenylpentan-3-ol
• Synonyms: 3-PHENYL-3-PENTANOL; Diethyl phenyl carbinol; 3-Phenyl-3-pentanol; 3-苯基-3-戊醇

Database IDs

• CAS Number: 1565-71-5
• MDL Number: MFCD00021830
• PubChem SID: 162096656
• PubChem CID: 238511

CALCULATED PROPERTIES

• Acid pKa: 14.100187
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9480925
• LogD (pH = 7.4): 2.9480925
• Log P: 2.9480925
• Molar Refractivity: 50.9789 cm^3
• Polarizability: 20.178806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C; 98-100°C/3mm
• Density: 1.5112 g/ml
• Refractive Index: 1.5160

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05220674

MP Biomedicals Rare Chemical collection