adamantane-1,3-diol

• ChemBase ID: 58472
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1C2CC3(CC1CC(C3)(C2)O)O
• Canonical SMILES: OC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
• InChIKey: MOLCWHCSXCKHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1,3-diol
• IUPAC Traditional name: adamantane-1,3-diol
• Synonyms: Adamantane-1,3-diol; (1s,3s,5s,7s)-adamantane-1,3-diol; 1,3-Adamantanediol; 1,3-Dihydroxyadamantane; Tricyclo[3.3.1.1~3,7~]decane-1,3-diol

Database IDs

• CAS Number: 5001-18-3
• MDL Number: MFCD00154013
• PubChem SID: 162063235
• PubChem CID: 573829

CALCULATED PROPERTIES

• Acid pKa: 14.3704405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18482812
• LogD (pH = 7.4): 0.18482807
• Log P: 0.18482812
• Molar Refractivity: 45.5166 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%