4-(adamantan-1-yl)phenyl acetate

• ChemBase ID: 59360
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C1C2CC3(CC1CC(C2)C3)c1ccc(cc1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H22O2/c1-12(19)20-17-4-2-16(3-5-17)18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3
• InChIKey: ARCROJYJJMBGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)phenyl acetate
• IUPAC Traditional name: 4-(adamantan-1-yl)phenyl acetate
• Synonyms: 4-(1-Adamantyl)phenyl acetate

Database IDs

• MDL Number: MFCD00194283
• PubChem SID: 162064123
• PubChem CID: 269932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9291487
• LogD (pH = 7.4): 3.9291487
• Log P: 3.9291487
• Molar Refractivity: 77.8985 cm^3
• Polarizability: 30.906137 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false