2-ethyladamantan-2-ol

• ChemBase ID: 88602
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: OC1(C2CC3CC1CC(C3)C2)CC
• Canonical SMILES: CCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C12H20O/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8/h8-11,13H,2-7H2,1H3
• InChIKey: YUBKBLFRGDNIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyladamantan-2-ol
• IUPAC Traditional name: 2-ethyladamantan-2-ol
• Synonyms: 2-Ethyl-2-hydroxytricyclo[3.3.1.1~3,7~]decane; 2-Ethyladamantan-2-ol; 2-Ethyl-2-hydroxyadamantane

Database IDs

• CAS Number: 14648-57-8
• PubChem SID: 162075524
• PubChem CID: 4401951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.460324
• LogD (pH = 7.4): 2.4603245
• Log P: 2.4603245
• Molar Refractivity: 52.8737 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70°C

Safety Information

• Storage Warning: Irritant