4-octyl(2H4)phenol

• ChemBase ID: 175823
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: c1c(ccc(c1)CCCCCCCC)O
• Canonical SMILES: CCCCCCCCc1ccc(cc1)O
• InChI: InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
• InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octyl(^2H₄)phenol
• IUPAC Traditional name: 4-octyl(^2H₄)phenol
• Synonyms: p-(n-Octyl)phenol-d4; p-Octylphenol-d4; OP-d4; 4-Octylphenol-d4

Database IDs

• PubChem SID: 164231733
• PubChem CID: 71751302

CALCULATED PROPERTIES

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.295076
• LogD (pH = 7.4): 5.2945476
• Log P: 5.2950826
• Molar Refractivity: 65.2871 cm^3
• Polarizability: 25.649662 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O293777

Labelled 4-Octylphenol. A weak estrogenic disruptor on the induction of mammary carcinomas (MC) and benign proliferative lesions (PL) induced by DMBA (7,12-dimethylbenz[a]anthracene).

REFERENCES

• Cook, J., et al.: Toxicol. Sci., 44, 155 (1998)
• Kawaguchi, H., et al.: J. Toxicol. Pathol., 13, 77 (1998)
• Ambrosone, C., et al.: Arch. Biochem. Biophys., 464, 169 (1998)