(1S)-1-(2,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 262580
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: c1(c(cc(cc1)OC)OC)[C@@H](O)C
• Canonical SMILES: COc1cc(OC)ccc1[C@@H](O)C
• InChI: InChI=1S/C10H14O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-7,11H,1-3H3/t7-/m0/s1
• InChIKey: RUANRSQPKRJMNZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,4-dimethoxyphenyl)ethanol
• Synonyms: (1S)-1-(2,4-dimethoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863654
• PubChem SID: 164318490
• PubChem CID: 25324308

CALCULATED PROPERTIES

• Acid pKa: 14.553542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3071285
• LogD (pH = 7.4): 1.3071285
• Log P: 1.3071285
• Molar Refractivity: 50.2191 cm^3
• Polarizability: 19.661425 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%