1-tert-butyl-3,5-dimethylbenzene

• ChemBase ID: 109039
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: Cc1cc(cc(C)c1)C(C)(C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(C)(C)C
• InChI: InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
• InChIKey: FZSPYHREEHYLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,5-dimethylbenzene
• IUPAC Traditional name: 1-tert-butyl-3,5-dimethylbenzene
• Synonyms: 5-tert-Butyl-m-xylene; sym.-tert-Butyl-m-xylene; 5-tert-BUTYL-m-XYLENE; 1-tert-Butyl-3,5-dimethylbenzene; 5-tert-Butyl-m-xylene; 1-(tert-Butyl)-3,5-dimethylbenzene; 1-tert-Butyl-3,5-dimethylbenzene; 5-叔丁基间二甲苯; 5-叔丁基-间二甲苯; 对称-叔丁基-间二甲苯; 1-叔丁基-3,5-二甲基苯

Database IDs

• CAS Number: 98-19-1
• EC Number: 202-647-6
• MDL Number: MFCD00008832
• Beilstein Number: 1853314
• PubChem SID: 24852419; 162094487; 24853985
• PubChem CID: 7378

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: 21.228271 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22°C
• Boiling Point: 205-206 °C(lit.); 207-209°C
• Flash Point: 154.4 °F; 68 °C; 84°C(183°F)
• Density: 0.86; 0.867 g/mL at 25 °C(lit.)
• Refractive Index: 1.4980; n20/D 1.495(lit.); n20/D 1.496

Safety Information

• RTECS: ZE3900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: (CH3)3CC6H3(CH3)2

DETAILS

MP Biomedicals - 05209611

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233587

Packaging
100, 500 g in glass bottle