1-tert-butyl-3-ethylbenzene

• ChemBase ID: 295599
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCc1cccc(c1)C(C)(C)C
• Canonical SMILES: CCc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C12H18/c1-5-10-7-6-8-11(9-10)12(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: MUJPTTGNHRHIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-ethylbenzene
• IUPAC Traditional name: 1-tert-butyl-3-ethylbenzene
• Synonyms: 1-tert-Butyl-3-ethylbenzene; 1-特-丁基-3-乙基苯

Database IDs

• CAS Number: 14411-56-4
• MDL Number: MFCD00060845
• PubChem SID: 180681130
• PubChem CID: 139753

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.476292
• LogD (pH = 7.4): 4.476292
• Log P: 4.476292
• Molar Refractivity: 54.3661 cm^3
• Polarizability: 21.310171 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205°C
• Density: 0.86

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%