3-(adamantan-1-yloxy)propan-1-ol

• ChemBase ID: 60135
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C1C2CC3(CC1CC(C2)C3)OCCCO
• Canonical SMILES: OCCCOC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H22O2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14H,1-9H2
• InChIKey: GGBMJNNJKFAJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yloxy)propan-1-ol
• IUPAC Traditional name: 3-(adamantan-1-yloxy)propan-1-ol
• Synonyms: 3-(1-Adamantyloxy)propan-1-ol

Database IDs

• MDL Number: MFCD19103274
• PubChem SID: 162025876
• PubChem CID: 12966779

CALCULATED PROPERTIES

• Acid pKa: 15.899669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5858135
• LogD (pH = 7.4): 1.5858135
• Log P: 1.5858135
• Molar Refractivity: 59.787 cm^3
• Polarizability: 23.796997 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false