1,3,5-trimethyladamantane

• ChemBase ID: 58430
• Molecular Formular: C13H22
• Molecular Mass: 178.31378
• Monoisotopic Mass: 178.1721507
• SMILES: C1C2(CC3CC1(CC(C2)(C3)C)C)C
• Canonical SMILES: CC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
• InChIKey: WCACLGXPFTYVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyladamantane
• IUPAC Traditional name: 1,3,5-trimethyladamantane
• Synonyms: 1,3,5-Trimethyladamantane; 1,3,5-Trimethyltricyclo[3.3.1.13,7]decane

Database IDs

• CAS Number: 707-35-7
• MDL Number: MFCD00216219
• PubChem SID: 162063193
• PubChem CID: 136552

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.788178
• LogD (pH = 7.4): 3.788178
• Log P: 3.788178
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.524515 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

DETAILS

Toronto Research Chemicals - T795780

An alkyladamantane derivative that are biotransformed via strains of Pseudomonas. It is used to study alkyladamantane adsorption on graphitized thermal carbon black.

REFERENCES

• Yashkin, S.N. et al.: Rus. Che,. Bull., 57, 2472 (2008)
• Slepen’kin, A. et al.: Nefeckhim., 33, 406 (2008)