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

• ChemBase ID: 113112
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C12(CC3CC(C2)CC(C1)C3)C(O)C
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C12H20O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3
• InChIKey: YALBLVPSPRKDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(adamantan-1-yl)ethanol
• Synonyms: 1-Adamantan-1-yl-ethanol

Database IDs

• PubChem SID: 162106894
• PubChem CID: 2769713

CALCULATED PROPERTIES

• Acid pKa: 19.221336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3238873
• LogD (pH = 7.4): 2.3238876
• Log P: 2.3238876
• Molar Refractivity: 52.8646 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

• Partition Coefficient: 2.688

Product Information

• Purity: 95+%