pentan-2-ylbenzene

• ChemBase ID: 295581
• Molecular Formular: C11H16
• Molecular Mass: 148.24474
• Monoisotopic Mass: 148.12520051
• SMILES: CCCC(C)c1ccccc1
• Canonical SMILES: CCCC(c1ccccc1)C
• InChI: InChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
• InChIKey: LTHAIAJHDPJXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-2-ylbenzene
• IUPAC Traditional name: S-amylbenzene
• Synonyms: sec-Pentylbenzene; (1-Methylbutyl)benzene; 2-Phenylpentane; 2-苯基戊烷

Database IDs

• CAS Number: 2719-52-0
• EC Number: 220-324-8
• MDL Number: MFCD00027145
• PubChem SID: 180681112
• PubChem CID: 17627

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: 19.54811 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.86

Safety Information

• TSCA Listed: 否

Product Information

• Purity: tech. 85%