2-(adamantan-1-yl)oxirane

• ChemBase ID: 58429
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C1C2CC3(CC1CC(C2)C3)C1OC1
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)C1CO1
• InChI: InChI=1S/C12H18O/c1-8-2-10-3-9(1)5-12(4-8,6-10)11-7-13-11/h8-11H,1-7H2
• InChIKey: PQZLOWONDMXBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28173-62-8
• MDL Number: MFCD02683839
• PubChem SID: 162063192
• PubChem CID: 14612631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4386811
• LogD (pH = 7.4): 2.4386811
• Log P: 2.4386811
• Molar Refractivity: 50.8982 cm^3
• Polarizability: 20.6082 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false