4-octylphenol

• ChemBase ID: 146676
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CCCCCCCCc1ccc(cc1)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-octylphenol
• IUPAC Traditional name: 4-octylphenol
• Synonyms: 4-n-Octylphenol; p-(n-Octyl)phenol; p-Octylphenol; OP; 4-Octylphenol; 4-Octylphenol; 4-正辛基苯酚; 4-辛基苯酚

Database IDs

• CAS Number: 1806-26-4
• EC Number: 217-302-5
• MDL Number: MFCD00036134
• PubChem SID: 24863997; 24868025; 162240869
• PubChem CID: 15730

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: 25.627726 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 44-45 °C(lit.); 44-45°C
• Boiling Point: 150 °C/4 mmHg(lit.); 150°C/4mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.961; 0.961 g/mL at 25 °C(lit.)

Safety Information

• RTECS: SM5787000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 2430; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34-62-63; 36/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318-H361; H315-H319
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2430 8/PG 2

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 99%
• Grade: analytical standard
• Packaging: ampule of 500 mg
• Linear Formula: CH3(CH2)7C6H4OH

DETAILS

Sigma Aldrich - 384445

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - O293775

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)