2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 111502
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC1=CC(=O)C(=C(C)C1=O)C
• Canonical SMILES: O=C1C=C(C)C(=O)C(=C1C)C
• InChI: InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3
• InChIKey: QIXDHVDGPXBRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione
• Synonyms: TRIMETHYLQUINONE

Database IDs

• CAS Number: 935-92-2
• EC Number: 213-309-2
• PubChem SID: 162096650
• PubChem CID: 70291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2107654
• LogD (pH = 7.4): 2.2107654
• Log P: 2.2107654
• Molar Refractivity: 44.1001 cm^3
• Polarizability: 16.239624 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32°C
• Boiling Point: 195°C
• Density: 1.069 g/ml

Safety Information

• RTECS: GU4709600
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25-27
• Safety Statements: S:28-29-36/37/39-45