1-methyladamantane

• ChemBase ID: 58409
• Molecular Formular: C11H18
• Molecular Mass: 150.26062
• Monoisotopic Mass: 150.14085058
• SMILES: C1C2CC3(CC1CC(C2)C3)C
• Canonical SMILES: CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
• InChIKey: UZUCFTVAWGRMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyladamantane
• IUPAC Traditional name: 1-methyladamantane
• Synonyms: 1-Methyladamantane; 1-Methyl-tricyclo[3.3.1.13,7]decane; 1-Methyl-adamantane; 1-Methyl Adamantane

Database IDs

• CAS Number: 768-91-2
• MDL Number: MFCD00216215
• PubChem SID: 162063172
• PubChem CID: 136607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1880836
• LogD (pH = 7.4): 3.1880836
• Log P: 3.1880836
• Molar Refractivity: 46.6711 cm^3
• Polarizability: 18.831095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M320050

Intermediate in the preparation of Amidoadamantanes.

REFERENCES

• Wang, Z., et al.: Environ. Sci., Technol., 40, 5636 (2006)