3-(2-methylphenyl)cycloheptan-1-ol

• ChemBase ID: 246599
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: C1(c2c(C)cccc2)CC(O)CCCC1
• Canonical SMILES: OC1CCCCC(C1)c1ccccc1C
• InChI: InChI=1S/C14H20O/c1-11-6-2-5-9-14(11)12-7-3-4-8-13(15)10-12/h2,5-6,9,12-13,15H,3-4,7-8,10H2,1H3
• InChIKey: OMWLGIXNRGBAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)cycloheptan-1-ol
• IUPAC Traditional name: 3-(2-methylphenyl)cycloheptan-1-ol
• Synonyms: 3-(2-methylphenyl)cycloheptan-1-ol

Database IDs

• MDL Number: MFCD20341396
• PubChem SID: 164302509
• PubChem CID: 64515584

CALCULATED PROPERTIES

• Acid pKa: 15.241625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6595066
• LogD (pH = 7.4): 3.6595066
• Log P: 3.6595066
• Molar Refractivity: 63.5613 cm^3
• Polarizability: 24.82289 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Product Information

• Purity: 95%