1-(4-hydroxyphenyl)nonan-1-one

• ChemBase ID: 171003
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: c1c(ccc(c1)C(=O)CCCCCCCC)O
• Canonical SMILES: CCCCCCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3
• InChIKey: JZBXYOOARNRUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)nonan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)nonan-1-one
• Synonyms: 1-(4-Hydroxyphenyl)-1-nonanone; Pelargonyl-4-phenol; 4'-Hydroxynonanophenone; 4-n-Nonanoylphenol; 4'-Hydroxynonanophenone; 4'- 羟基苯壬酮

Database IDs

• CAS Number: 14392-69-9
• MDL Number: MFCD00020174
• Beilstein Number: 2103401
• PubChem SID: 164226913
• PubChem CID: 167093

CALCULATED PROPERTIES

• Acid pKa: 7.7773824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.593004
• LogD (pH = 7.4): 4.444379
• Log P: 4.595276
• Molar Refractivity: 70.6746 cm^3
• Polarizability: 27.566236 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C

Safety Information

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

Product Information

• Purity: 96%

DETAILS

Toronto Research Chemicals - H948790

Used in the synthesis and biochemical evaluation of a series of methanesulfonate derivatives of 4-hydroxyphenyl ketone as probes of the active site of type 3 of 17β-hydroxysteroid dehydrogenase family of enzymes.

REFERENCES

• Poirier, D., et al.: Curr. Med. Chem., 10, 453 (2003)
• Lota, R., et al.: Lett. Drug Des. Discov., 4, 180 (2003)