2-(adamantan-1-yl)ethan-1-ol

• ChemBase ID: 58513
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1C2CC3(CC1CC(C2)C3)CCO
• Canonical SMILES: OCCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2
• InChIKey: ZBIDZPHRNBZTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)ethanol
• Synonyms: 2-(1-Adamantyl)ethanol; 1-(2-Hydroxyethyl)adamantane; 1-Adamantaneethanol; 1-金刚烷乙醇

Database IDs

• CAS Number: 6240-11-5
• EC Number: 228-353-8
• MDL Number: MFCD00074756
• Beilstein Number: 1855382
• PubChem SID: 162063276
• PubChem CID: 110810

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.42741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1959736
• LogD (pH = 7.4): 2.1959736
• Log P: 2.1959736
• Molar Refractivity: 53.2008 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%