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

• ChemBase ID: 34684
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C(C(O)C)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(CC12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C13H22O/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12,14H,2-8H2,1H3
• InChIKey: QWTWAILYRPEELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(adamantan-1-yl)propan-2-ol
• Synonyms: 1-(1-Adamantyl)propan-2-ol

Database IDs

• MDL Number: MFCD00267986
• PubChem SID: 160997991
• PubChem CID: 5154050

CALCULATED PROPERTIES

• Acid pKa: 18.201515
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6125488
• LogD (pH = 7.4): 2.6125488
• Log P: 2.6125488
• Molar Refractivity: 57.6196 cm^3
• Polarizability: 23.111126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false