1-(3-hydroxyadamantan-1-yl)ethan-1-one

• ChemBase ID: 230183
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(=O)C
• Canonical SMILES: CC(=O)C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3
• InChIKey: ISGGLYJERYAKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyadamantan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxyadamantan-1-yl)ethanone
• Synonyms: 1-(3-Hydroxy-adamantan-1-yl)-ethanone; 1-(3-HydroxyadaMantan-1-yl)ethanone; 1-(3-hydroxy-1-adamantyl)ethanone

Database IDs

• CAS Number: 39917-38-9
• MDL Number: MFCD03147416
• PubChem SID: 164286093
• PubChem CID: 591896

CALCULATED PROPERTIES

• Acid pKa: 14.729917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3941946
• LogD (pH = 7.4): 1.3941946
• Log P: 1.3941946
• Molar Refractivity: 53.6215 cm^3
• Polarizability: 21.339186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%; 98%