1-(4-ethoxyphenyl)propan-1-ol

• ChemBase ID: 24311
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1(ccc(cc1)OCC)C(O)CC
• Canonical SMILES: CCOc1ccc(cc1)C(CC)O
• InChI: InChI=1S/C11H16O2/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5-8,11-12H,3-4H2,1-2H3
• InChIKey: BJTFSJALTYYMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-ethoxyphenyl)propan-1-ol
• Synonyms: 1-(4-Ethoxyphenyl)-1-propanol

Database IDs

• MDL Number: MFCD09991469
• PubChem SID: 160987618
• PubChem CID: 22486917

CALCULATED PROPERTIES

• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.499071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.34413
• LogD (pH = 7.4): 2.34413
• Log P: 2.34413
• Molar Refractivity: 53.0285 cm^3
• Polarizability: 20.826357 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false