2-methyl-4-(3-methylpentan-3-yl)phenol

• ChemBase ID: 108786
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: CCC(C)(CC)c1ccc(O)c(C)c1
• Canonical SMILES: CCC(c1ccc(c(c1)C)O)(CC)C
• InChI: InChI=1S/C13H20O/c1-5-13(4,6-2)11-7-8-12(14)10(3)9-11/h7-9,14H,5-6H2,1-4H3
• InChIKey: YAHLKNBZQFSSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-methylpentan-3-yl)phenol
• IUPAC Traditional name: 2-methyl-4-(3-methylpentan-3-yl)phenol
• Synonyms: 2-METHYL-4-tert-HEXYLPHENOL

Database IDs

• CAS Number: 775-93-9
• PubChem SID: 162094499
• PubChem CID: 296356

CALCULATED PROPERTIES

• Acid pKa: 10.579846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.617292
• LogD (pH = 7.4): 4.61701
• Log P: 4.6172953
• Molar Refractivity: 60.948 cm^3
• Polarizability: 23.699652 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208711

MP Biomedicals Rare Chemical collection