4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene

• ChemBase ID: 137153
• Molecular Formular: C18H22
• Molecular Mass: 238.36728
• Monoisotopic Mass: 238.1721507
• SMILES: Cc1ccc(cc1C)C(C)c1ccc(c(c1)C)C
• Canonical SMILES: CC(c1ccc(c(c1)C)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3
• InChIKey: NCSVCMFDHINRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene
• IUPAC Traditional name: 4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene
• Synonyms: 1,1-Di-(o-xyly)ethane; 1,1-Bis(3,4-dimethylphenyl)ethane; 1,1-二-(邻二甲苯基)乙烷; 1,1-双(3,4-二甲基苯基)乙烷

Database IDs

• CAS Number: 1742-14-9
• EC Number: 217-108-0
• MDL Number: MFCD00008526
• PubChem SID: 162231418
• PubChem CID: 74448

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4057446
• LogD (pH = 7.4): 6.4057446
• Log P: 6.4057446
• Molar Refractivity: 80.5086 cm^3
• Polarizability: 30.708431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 173-174 °C/5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564(lit.); n20/D 1.5640(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90%
• Grade: technical grade
• Linear Formula: [(CH3)2C6H3]2CHCH3