1-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 258270
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: c1c(ccc(c1OC)OC)C(O)C
• Canonical SMILES: COc1cc(ccc1OC)C(O)C
• InChI: InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3
• InChIKey: RTWOAVKBRMACKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5653-65-6
• MDL Number: MFCD02127273
• PubChem SID: 164314180
• PubChem CID: 436438

CALCULATED PROPERTIES

• Acid pKa: 14.755163
• 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: 19.662636 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%