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

• ChemBase ID: 81563
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: OC(C12CC3CC(C1)CC(C2)C3)(C)C
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)(O)C
• InChI: InChI=1S/C13H22O/c1-12(2,14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,14H,3-8H2,1-2H3
• InChIKey: WBKAUEBLTWRERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)propan-2-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)propan-2-ol
• Synonyms: 2-(adamantan-1-yl)propan-2-ol; 2-Adamantan-1-yl-propan-2-ol; 2-(Adamant-1-yl)propan-2-ol; 2-(1-adamantyl)propan-2-ol

Database IDs

• CAS Number: 775-64-4
• MDL Number: MFCD00167855
• PubChem SID: 162068682
• PubChem CID: 300814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.604464
• LogD (pH = 7.4): 2.6044643
• Log P: 2.6044643
• Molar Refractivity: 57.5028 cm^3
• Polarizability: 23.111126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75°C; 81 - 83°C
• Hydrophobicity(logP): 3.222

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%