(1S)-1-(3,4-diethoxyphenyl)ethan-1-ol

• ChemBase ID: 280691
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: c1c(ccc(c1OCC)OCC)[C@@H](O)C
• Canonical SMILES: CCOc1cc(ccc1OCC)[C@@H](O)C
• InChI: InChI=1S/C12H18O3/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-9,13H,4-5H2,1-3H3/t9-/m0/s1
• InChIKey: UJBOGVMFJDOUDP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-diethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3,4-diethoxyphenyl)ethanol
• Synonyms: (1S)-1-(3,4-diethoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863739
• PubChem SID: 180666222
• PubChem CID: 25324370

CALCULATED PROPERTIES

• Acid pKa: 14.75316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0207446
• LogD (pH = 7.4): 2.0207443
• Log P: 2.0207446
• Molar Refractivity: 59.7163 cm^3
• Polarizability: 23.341818 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%