1-ethyl-4-(3-methylheptan-3-yl)benzene

• ChemBase ID: 112434
• Molecular Formular: C16H26
• Molecular Mass: 218.37764
• Monoisotopic Mass: 218.20345083
• SMILES: CCCCC(C)(CC)c1ccc(CC)cc1
• Canonical SMILES: CCCCC(c1ccc(cc1)CC)(CC)C
• InChI: InChI=1S/C16H26/c1-5-8-13-16(4,7-3)15-11-9-14(6-2)10-12-15/h9-12H,5-8,13H2,1-4H3
• InChIKey: QOFVQIXLVDEBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(3-methylheptan-3-yl)benzene
• IUPAC Traditional name: 1-ethyl-4-(3-methylheptan-3-yl)benzene
• Synonyms: p-(3-(3-METHYLHEPTYL))ETHYLBENZENE TECHNICAL GRADE

Database IDs

• PubChem SID: 162106673
• PubChem CID: 44135649

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2545667
• LogD (pH = 7.4): 6.2545667
• Log P: 6.2545667
• Molar Refractivity: 72.7701 cm^3
• Polarizability: 28.696774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RA8225000

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05223910

MP Biomedicals Rare Chemical collection