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

• ChemBase ID: 113113
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: C12(CC3CC(C2)CC(C1)C3)C(O)CC
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C13H22O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12,14H,2-8H2,1H3
• InChIKey: MOIZSTYCKHOFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18341-84-9
• PubChem SID: 162097752
• PubChem CID: 584510

CALCULATED PROPERTIES

• Acid pKa: 19.81869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8464098
• LogD (pH = 7.4): 2.84641
• Log P: 2.84641
• Molar Refractivity: 57.3886 cm^3
• Polarizability: 23.111126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.302

Product Information

• Purity: 95+%