1,1,2-trimethylcyclohexane

• ChemBase ID: 112165
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CC1CCCCC1(C)C
• Canonical SMILES: CC1CCCCC1(C)C
• InChI: InChI=1S/C9H18/c1-8-6-4-5-7-9(8,2)3/h8H,4-7H2,1-3H3
• InChIKey: MEBONNVPKOBPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trimethylcyclohexane
• IUPAC Traditional name: cyclohexane, 1,1,2-trimethyl-
• Synonyms: 1,1,2-TRIMETHYLCYCLOHEXANE

Database IDs

• CAS Number: 30498-63-6
• PubChem SID: 162096899
• PubChem CID: 35363

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5414972
• LogD (pH = 7.4): 3.5414972
• Log P: 3.5414972
• Molar Refractivity: 41.1783 cm^3
• Polarizability: 16.623379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05222799

MP Biomedicals Rare Chemical collection