1-tert-butyl-3-methylbenzene

• ChemBase ID: 297009
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: Cc1cccc(c1)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3
• InChIKey: JTIAYWZZZOZUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-methylbenzene
• IUPAC Traditional name: 1-tert-butyl-3-methylbenzene
• Synonyms: 3-tert-Butyltoluene; 3-叔丁基甲苯

Database IDs

• CAS Number: 1075-38-3
• MDL Number: MFCD00059210
• PubChem SID: 180682540
• PubChem CID: 33711

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0317235
• LogD (pH = 7.4): 4.0317235
• Log P: 4.0317235
• Molar Refractivity: 49.7651 cm^3
• Polarizability: 19.46435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -41°C
• Boiling Point: 189°C
• Density: 0.87

Safety Information

• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN2667
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37-51/53
• Safety Statements: 26-36-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H331-H302-H319-H335-H227-H401-H411
• GHS Precautionary statements: P210-P261-P305+P351+P338-P321-P405-P501A

Product Information

• Purity: 99%