3-(hydroxymethyl)adamantan-1-ol

• ChemBase ID: 63992
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: C12CC3(CC(CC(C1)(C3)O)C2)CO
• Canonical SMILES: OCC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C11H18O2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,12-13H,1-7H2
• InChIKey: FORAJDRXEYKDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)adamantan-1-ol
• IUPAC Traditional name: 3-(hydroxymethyl)adamantan-1-ol
• Synonyms: 3-Hydroxy-1-hydroxymethyladmantane

Database IDs

• CAS Number: 38584-37-1
• MDL Number: MFCD03105096
• PubChem SID: 162029731
• PubChem CID: 12070475

CALCULATED PROPERTIES

• Acid pKa: 14.585873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5921053
• LogD (pH = 7.4): 0.59210527
• Log P: 0.5921053
• Molar Refractivity: 50.1279 cm^3
• Polarizability: 20.04532 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%