4-butoxyphenol

• ChemBase ID: 145959
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CCCCOc1ccc(cc1)O
• Canonical SMILES: CCCCOc1ccc(cc1)O
• InChI: InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
• InChIKey: MBGGFXOXUIDRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxyphenol
• IUPAC Traditional name: 4-butoxyphenol
• Synonyms: p-Butoxyphenol; 4-n-Butoxyphenol; Hydroquinone Butyl Ether; Hydroquinone Monobutyl Ether; NSC 60292; 4-Butoxyphenol; 4-Butoxyphenol; Hydroquinone mono-n-butyl ether; 4-n-Butoxyphenol; 4-丁氧基苯酚; 4-正丁氧基苯酚

Database IDs

• CAS Number: 122-94-1
• EC Number: 204-583-4
• MDL Number: MFCD00002336
• PubChem SID: 24892093; 162240159
• PubChem CID: 31233

CALCULATED PROPERTIES

• Acid pKa: 9.929979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8358922
• LogD (pH = 7.4): 2.8346353
• Log P: 2.8359082
• Molar Refractivity: 48.3757 cm^3
• Polarizability: 18.97296 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 65-66 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%
• Impurities: 2% hydroquinone
• Linear Formula: CH3(CH2)3OC6H4OH

DETAILS

Sigma Aldrich - B87806

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B690590

Pramoxine impurity. Phenol derivatives induced tumor cell apoptosis.

REFERENCES

• Li, B., et al.: J. Biochem., 138, 679 (2005)
• Peltason, L., et al.: J. Med. Chem., 50, 5571 (2005)