(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-ol

• ChemBase ID: 281785
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: c1c(ccc(c1OC)OCCOC)[C@@H](O)C
• Canonical SMILES: COCCOc1ccc(cc1OC)[C@@H](O)C
• InChI: InChI=1S/C12H18O4/c1-9(13)10-4-5-11(12(8-10)15-3)16-7-6-14-2/h4-5,8-9,13H,6-7H2,1-3H3/t9-/m0/s1
• InChIKey: BRPKZKYVMZNEQH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethanol
• Synonyms: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD14705958
• PubChem SID: 180667316
• PubChem CID: 47003496

CALCULATED PROPERTIES

• Acid pKa: 14.753407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.260153
• LogD (pH = 7.4): 1.260153
• Log P: 1.260153
• Molar Refractivity: 61.2626 cm^3
• Polarizability: 24.047577 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%