1-(4-hydroxyphenyl)octan-1-one

• ChemBase ID: 251260
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C(=O)(c1ccc(cc1)O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3
• InChIKey: GPDYSJOGSNWMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)octan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)octan-1-one
• Synonyms: Heptyl 4-hydroxyphenyl ketone; 4'-Hydroxyoctanophenone; 1-(4-hydroxyphenyl)octan-1-one; 4'-羟基苯辛酮

Database IDs

• CAS Number: 2589-73-3
• EC Number: 219-979-2
• MDL Number: MFCD00082694
• Beilstein Number: 1954746
• PubChem SID: 164307170
• PubChem CID: 75767

CALCULATED PROPERTIES

• Acid pKa: 7.7773824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1484356
• LogD (pH = 7.4): 3.9998102
• Log P: 4.1507072
• Molar Refractivity: 66.0736 cm^3
• Polarizability: 25.721498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 62-65°C
• Hydrophobicity(logP): 4.629

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: 99%; null%