4-butylphenol

• ChemBase ID: 79619
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: Oc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)O
• InChI: InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
• InChIKey: CYYZDBDROVLTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylphenol
• IUPAC Traditional name: 4-n-butylphenol
• Synonyms: 1-(4-Hydroxyphenyl)butane; 4-(But-1-yl)phenol; 4-butylphenol; 4-n-Butylphenol; 4-正丁基苯酚

Database IDs

• CAS Number: 1638-22-8
• EC Number: 216-672-5
• MDL Number: MFCD00041750
• Beilstein Number: 2042120
• PubChem SID: 162044382
• PubChem CID: 15420

CALCULATED PROPERTIES

• Acid pKa: 10.306916
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.516801
• LogD (pH = 7.4): 3.516273
• Log P: 3.5168078
• Molar Refractivity: 46.8831 cm^3
• Polarizability: 18.24136 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 22°C
• Boiling Point: 245°C
• Density: 0.976; 0.980
• Refractive Index: 1.5170
• Hydrophobicity(logP): 3.561

Safety Information

• Storage Warning: Corrosive
• RTECS: SJ8922500
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3145
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%