4-methylbicyclo[2.2.2]octan-1-ol

• ChemBase ID: 80384
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: OC12CCC(CC1)(C)CC2
• Canonical SMILES: CC12CCC(CC1)(CC2)O
• InChI: InChI=1S/C9H16O/c1-8-2-5-9(10,6-3-8)7-4-8/h10H,2-7H2,1H3
• InChIKey: JWGWSFMJBKXMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbicyclo[2.2.2]octan-1-ol
• IUPAC Traditional name: 4-methylbicyclo[2.2.2]octan-1-ol
• Synonyms: 4-Methylbicyclo[2.2.2]octan-1-ol

Database IDs

• CAS Number: 824-13-5
• MDL Number: MFCD00180659
• PubChem SID: 162067504
• PubChem CID: 550643

CALCULATED PROPERTIES

• Acid pKa: 19.32689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7625641
• LogD (pH = 7.4): 1.7625642
• Log P: 1.7625642
• Molar Refractivity: 41.0582 cm^3
• Polarizability: 16.468021 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%