4-hexylphenol

• ChemBase ID: 144440
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CCCCCCc1ccc(cc1)O
• Canonical SMILES: CCCCCCc1ccc(cc1)O
• InChI: InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3
• InChIKey: SZWBRVPZWJYIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexylphenol
• IUPAC Traditional name: 4-n-hexylphenol
• Synonyms: 1-(4-Hydroxyphenyl)hexane; p-n-Hexylphenol; 4-Hexylphenol

Database IDs

• CAS Number: 2446-69-7
• EC Number: 219-501-2
• MDL Number: MFCD00051313
• Beilstein Number: 387122
• PubChem SID: 162238655
• PubChem CID: 17132

CALCULATED PROPERTIES

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4059386
• LogD (pH = 7.4): 4.4054103
• Log P: 4.4059453
• Molar Refractivity: 56.0851 cm^3
• Polarizability: 21.934397 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-32 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H18O