(2-methylbutan-2-yl)benzene

• ChemBase ID: 112706
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CCC(C)(C)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)(C)C
• InChI: InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
• InChIKey: QHTJSSMHBLGUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylbutan-2-yl)benzene
• IUPAC Traditional name: benzene, (1,1-dimethylpropyl)-
• Synonyms: tert-AMYLBENZENE; (2-methylbutan-2-yl)benzene; tert-Amylbenzene; 2-Methyl-2-phenylbutane; tert-Pentylbenzene; tert-Pentylbenzene; 叔戊基苯

Database IDs

• CAS Number: 2049-95-8
• EC Number: 218-076-0
• MDL Number: MFCD00015187
• Beilstein Number: 2039053
• PubChem SID: 162097817
• PubChem CID: 16295

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9628708
• LogD (pH = 7.4): 3.9628708
• Log P: 3.9628708
• Molar Refractivity: 49.3249 cm^3
• Polarizability: 19.547234 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-191°C
• Flash Point: 65°C(149°F)
• Density: 0.870
• Refractive Index: 1.4960
• Hydrophobicity(logP): 4.497

Safety Information

• RTECS: DA6720000
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05225436

MP Biomedicals Rare Chemical collection