1-cyclopropyl-2-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 283244
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C1(CC1)C(Cc1ccc(cc1)C)O
• Canonical SMILES: OC(C1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H16O/c1-9-2-4-10(5-3-9)8-12(13)11-6-7-11/h2-5,11-13H,6-8H2,1H3
• InChIKey: OBGVNAJPYDPQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 1-cyclopropyl-2-(4-methylphenyl)ethanol
• Synonyms: 1-cyclopropyl-2-(4-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11934749
• PubChem SID: 180668775
• PubChem CID: 54595689

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8483229
• Log P: 2.8483229
• Molar Refractivity: 54.2823 cm^3
• Polarizability: 21.12972 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.852188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8483229

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%