1-ethyladamantane

• ChemBase ID: 58501
• Molecular Formular: C12H20
• Molecular Mass: 164.2872
• Monoisotopic Mass: 164.15650064
• SMILES: C1C2CC3(CC1CC(C3)C2)CC
• Canonical SMILES: CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H20/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,2-8H2,1H3
• InChIKey: LXTHCCWEYOKFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyladamantane
• IUPAC Traditional name: 1-ethyladamantane
• Synonyms: 1-Ethyladamantane

Database IDs

• CAS Number: 770-69-4
• MDL Number: MFCD00142626
• PubChem SID: 162063264
• PubChem CID: 522637

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6326523
• LogD (pH = 7.4): 3.6326523
• Log P: 3.6326523
• Molar Refractivity: 51.2721 cm^3
• Polarizability: 20.677776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false