2,2-dimethyl-1-phenoxypropan-1-ol

• ChemBase ID: 180177
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C(Oc1ccccc1)(C(C)(C)C)O
• Canonical SMILES: OC(C(C)(C)C)Oc1ccccc1
• InChI: InChI=1S/C11H16O2/c1-11(2,3)10(12)13-9-7-5-4-6-8-9/h4-8,10,12H,1-3H3
• InChIKey: NPFHHEKPJSMPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenoxypropan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-1-phenoxypropan-1-ol
• Synonyms: Butylated hydroxyanisole

Database IDs

• CAS Number: 25013-16-5
• PubChem SID: 164236087
• PubChem CID: 10035209

CALCULATED PROPERTIES

• Acid pKa: 11.812984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0736544
• LogD (pH = 7.4): 3.073638
• Log P: 3.0736547
• Molar Refractivity: 51.6934 cm^3
• Polarizability: 20.83194 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true