4-(2,4-dimethylheptan-3-yl)phenol

• ChemBase ID: 173887
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: c1c(ccc(c1)C(C(CCC)C)C(C)C)O
• Canonical SMILES: CCCC(C(c1ccc(cc1)O)C(C)C)C
• InChI: InChI=1S/C15H24O/c1-5-6-12(4)15(11(2)3)13-7-9-14(16)10-8-13/h7-12,15-16H,5-6H2,1-4H3
• InChIKey: KQABNOBNXAJBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylheptan-3-yl)phenol
• IUPAC Traditional name: 4-(2,4-dimethylheptan-3-yl)phenol
• Synonyms: 4-[2-Methyl-1-(1-methylethyl)pentyl]phenol; 4-[(2-Methyl-1-isopropyl)pentyl]phenol(Mixture of Diastereomers)

Database IDs

• CAS Number: 1158978-65-4
• PubChem SID: 164229797
• PubChem CID: 57481718

CALCULATED PROPERTIES

• Acid pKa: 10.235337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2669945
• LogD (pH = 7.4): 5.266372
• Log P: 5.2670026
• Molar Refractivity: 69.7309 cm^3
• Polarizability: 27.473091 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M320100

An isomer of 4-Nonylphenol (4-NP).

REFERENCES

• Guenther, K., et al.: Anal. Bioanal. Chem., 384, 542 (2006)
• Preuss, T., et al.: Environ. Sci. Technol., 40, 5147 (2006)