1,4-dimethyladamantane

• ChemBase ID: 58480
• Molecular Formular: C12H20
• Molecular Mass: 164.2872
• Monoisotopic Mass: 164.15650064
• SMILES: C1C2CC3(CC1C(C(C3)C2)C)C
• Canonical SMILES: CC1C2CC3CC1CC(C2)(C3)C
• InChI: InChI=1S/C12H20/c1-8-10-3-9-4-11(8)7-12(2,5-9)6-10/h8-11H,3-7H2,1-2H3
• InChIKey: MUQFEEYWQQZABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyladamantane
• IUPAC Traditional name: 1,4-dimethyladamantane
• Synonyms: 1,4-Dimethyladamantane

Database IDs

• CAS Number: 16267-35-9
• MDL Number: MFCD09743483
• PubChem SID: 162063243
• PubChem CID: 590907

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.475103
• LogD (pH = 7.4): 3.475103
• Log P: 3.475103
• Molar Refractivity: 51.2197 cm^3
• Polarizability: 20.677776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%