1-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol

• ChemBase ID: 286399
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: c1(C(C(C)(C)C)O)cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(C(C)(C)C)O
• InChI: InChI=1S/C12H18O2/c1-12(2,3)11(13)9-6-5-7-10(8-9)14-4/h5-8,11,13H,1-4H3
• InChIKey: SWXBWSDLBPOHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
• Synonyms: 1-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol

Database IDs

• MDL Number: MFCD12153725
• PubChem SID: 180671930
• PubChem CID: 13663108

CALCULATED PROPERTIES

• Acid pKa: 13.990321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.730296
• LogD (pH = 7.4): 2.7302957
• Log P: 2.730296
• Molar Refractivity: 57.1496 cm^3
• Polarizability: 22.670715 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%