(3-methylbutyl)benzene

• ChemBase ID: 85835
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)C
• InChI: InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: XNXIYYFOYIUJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutyl)benzene
• IUPAC Traditional name: benzene, (3-methylbutyl)-
• Synonyms: 1-isopentylbenzene; (3-Methyl-1-butyl)benzene; Isoamylbenzene; Isopentylbenzene; (3-methylbutyl)benzene; (3-甲基-1-丁基)苯; 异戊苯; 异戊基苯

Database IDs

• CAS Number: 2049-94-7
• EC Number: 218-075-5
• MDL Number: MFCD00008948
• Beilstein Number: 1855612
• PubChem SID: 162072951; 24881312
• PubChem CID: 16294

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1073923
• LogD (pH = 7.4): 4.1073923
• Log P: 4.1073923
• Molar Refractivity: 49.4508 cm^3
• Polarizability: 19.54899 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Boiling Point: 197 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.854 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.486
• Hydrophobicity(logP): 4.627

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0%; 95%; 97%
• Linear Formula: C6H5CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - 59110

Packaging
5 mL in glass bottle