1,3,5-trimethylcyclohexane

• ChemBase ID: 110371
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CC1CC(C)CC(C)C1
• Canonical SMILES: CC1CC(C)CC(C1)C
• InChI: InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3
• InChIKey: ODNRTOSCFYDTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethylcyclohexane
• IUPAC Traditional name: 1,3,5-trimethylcyclohexane
• Synonyms: 1,3,5-TRIMETHYLCYCLOHEXANE

Database IDs

• CAS Number: 1839-63-0
• PubChem SID: 162096175
• PubChem CID: 35364

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5284693
• LogD (pH = 7.4): 3.5284693
• Log P: 3.5284693
• Molar Refractivity: 41.2518 cm^3
• Polarizability: 16.623379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214718

MP Biomedicals Rare Chemical collection