4-(octyloxy)phenol

• ChemBase ID: 295495
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: CCCCCCCCOc1ccc(cc1)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)O
• InChI: InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3
• InChIKey: HFRUPPHPJRZOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(octyloxy)phenol
• IUPAC Traditional name: 4-(octyloxy)phenol
• Synonyms: 4-(n-Octyloxy)phenol; 4-辛氧基苯酚

Database IDs

• CAS Number: 3780-50-5
• EC Number: 223-243-6
• MDL Number: MFCD00045779
• PubChem SID: 180681026
• PubChem CID: 77412

CALCULATED PROPERTIES

• Acid pKa: 9.929979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6141667
• LogD (pH = 7.4): 4.61291
• Log P: 4.614183
• Molar Refractivity: 66.7797 cm^3
• Polarizability: 26.350357 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%