6-methyl-4a,9,9a,10-tetrahydroanthracene; ethane

• ChemBase ID: 167612
• Molecular Formular: C17H22
• Molecular Mass: 226.35658
• Monoisotopic Mass: 226.1721507
• SMILES: c1(ccc2c(c1)CC1C(C2)C=CC=C1)C.CC
• Canonical SMILES: Cc1ccc2c(c1)CC1C(C2)C=CC=C1.CC
• InChI: InChI=1S/C15H16.C2H6/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-2/h2-8,12-13H,9-10H2,1H3;1-2H3
• InChIKey: NGEQKCKIIQTRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4a,9,9a,10-tetrahydroanthracene; ethane
• IUPAC Traditional name: 2-methyl-8a,9,10,10a-tetrahydroanthracene; ethane
• Synonyms: 9,10-Dihydro-2,6(7)-dimethylanthracene

Database IDs

• PubChem SID: 162261745
• PubChem CID: 45039024

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2145276
• LogD (pH = 7.4): 4.2145276
• Log P: 4.2145276
• Molar Refractivity: 67.3116 cm^3
• Polarizability: 24.8166 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: White Solid