(3-methoxyadamantan-1-yl)methanol

• ChemBase ID: 64005
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C1C2(CC3CC(CC1C3)(C2)OC)CO
• Canonical SMILES: OCC12CC3CC(C1)CC(C2)(C3)OC
• InChI: InChI=1S/C12H20O2/c1-14-12-5-9-2-10(6-12)4-11(3-9,7-12)8-13/h9-10,13H,2-8H2,1H3
• InChIKey: MMFYGJVTPUSYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyadamantan-1-yl)methanol
• IUPAC Traditional name: (3-methoxyadamantan-1-yl)methanol
• Synonyms: 3-Methoxy-1-hydroxymethyladamantane

Database IDs

• CAS Number: 36964-32-6
• MDL Number: MFCD03107322
• PubChem SID: 162029744
• PubChem CID: 66521722

CALCULATED PROPERTIES

• Acid pKa: 15.104255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2352318
• LogD (pH = 7.4): 1.2352318
• Log P: 1.2352318
• Molar Refractivity: 54.8791 cm^3
• Polarizability: 21.956486 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%