1-methyl-4-[2-(4-methylphenyl)ethyl]benzene

• ChemBase ID: 92071
• Molecular Formular: C16H18
• Molecular Mass: 210.31412
• Monoisotopic Mass: 210.14085058
• SMILES: Cc1ccc(cc1)CCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCc1ccc(cc1)C
• InChI: InChI=1S/C16H18/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: XCCQFUHBIRHLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(4-methylphenyl)ethyl]benzene
• IUPAC Traditional name: 1-methyl-4-[2-(4-methylphenyl)ethyl]benzene
• Synonyms: 1,2-Bis(4-methylphenyl)ethane; 4,4'-Dimethylbibenzyl; 1,2-Di-p-tolylethane; 1,2-Di(p-tolyl)ethane; 1,2-二对甲苯基乙烷

Database IDs

• CAS Number: 538-39-6
• MDL Number: MFCD00026025
• Beilstein Number: 1909630
• Merck Index: 143380
• PubChem SID: 24847459; 162078769
• PubChem CID: 10854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5364513
• LogD (pH = 7.4): 5.5364513
• Log P: 5.5364513
• Molar Refractivity: 70.4786 cm^3
• Polarizability: 27.101435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 80-83 °C(lit.)
• Boiling Point: 178 °C(lit.); 296-298°C/730mm

Safety Information

• RTECS: DT4380000; YT4380000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36; 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H4CH2CH2C6H4CH3

DETAILS

Sigma Aldrich - 121444

Packaging
5 g in glass bottle