3-butyl-4-methylphenol

• ChemBase ID: 107460
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CCCCc1cc(O)ccc1C
• Canonical SMILES: Cc1ccc(cc1CCCC)O
• InChI: InChI=1S/C11H16O/c1-3-4-5-10-8-11(12)7-6-9(10)2/h6-8,12H,3-5H2,1-2H3
• InChIKey: OKLNGCVEHOKJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-methylphenol
• IUPAC Traditional name: 3-butyl-4-methylphenol
• Synonyms: BUTYLHYDROXYTOLUENE

Database IDs

• CAS Number: 128-37-0
• PubChem SID: 162093788
• PubChem CID: 13783521

CALCULATED PROPERTIES

• Acid pKa: 10.440223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0302243
• LogD (pH = 7.4): 4.0298357
• Log P: 4.030229
• Molar Refractivity: 51.9243 cm^3
• Polarizability: 20.007631 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203824

MP Biomedicals Rare Chemical collection