4-tert-butyl-1,2-dimethylbenzene

• ChemBase ID: 151371
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: Cc1ccc(cc1C)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
• InChIKey: QRPPSTNABSMSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,2-dimethylbenzene
• IUPAC Traditional name: 4-tert-butyl-1,2-dimethylbenzene
• Synonyms: 4-tert-Butyl-o-xylene; 4-tert-Butyl-1,2-dimethylbenzene; 1,2-Dimethyl-4-tert-butylbenzene; 4-(tert-Butyl)-1,2-dimethylbenzene; 4-叔丁基邻二甲苯

Database IDs

• CAS Number: 7397-06-0
• MDL Number: MFCD00038277
• Beilstein Number: 1925371
• PubChem SID: 162245525; 24866615
• PubChem CID: 81881

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.545145
• LogD (pH = 7.4): 4.545145
• Log P: 4.545145
• Molar Refractivity: 54.8063 cm^3
• Polarizability: 21.227844 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-210 °C(lit.); 211°C
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Density: 0.868; 0.871 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990; n20/D 1.498(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: (CH3)3CC6H3(CH3)2

DETAILS

Sigma Aldrich - 425141

Packaging
5, 25 mL in glass bottle