5-tert-butyl-1,2,3-trimethylbenzene

• ChemBase ID: 302009
• Molecular Formular: C13H20
• Molecular Mass: 176.2979
• Monoisotopic Mass: 176.15650064
• SMILES: Cc1cc(cc(c1C)C)C(C)(C)C
• Canonical SMILES: Cc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C13H20/c1-9-7-12(13(4,5)6)8-10(2)11(9)3/h7-8H,1-6H3
• InChIKey: ZQVJKYPEIPJEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2,3-trimethylbenzene
• IUPAC Traditional name: 5-tert-butyl-1,2,3-trimethylbenzene
• Synonyms: 5-tert-Butyl-1,2,3-trimethylbenzene; 5-叔丁基-1,2,3-三甲基苯

Database IDs

• CAS Number: 98-23-7
• EC Number: 202-648-1
• MDL Number: MFCD00043642
• Beilstein Number: 2076153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.058566
• LogD (pH = 7.4): 5.058566
• Log P: 5.058566
• Molar Refractivity: 59.8475 cm^3
• Polarizability: 22.99203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 31-33°C
• Boiling Point: 114-115°C/17mm

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 是

Product Information

• Purity: 97%