1-(2-hydroxyphenyl)nonan-1-one

• ChemBase ID: 171000
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: c1cccc(c1O)C(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)c1ccccc1O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-11-14(16)13-10-8-9-12-15(13)17/h8-10,12,17H,2-7,11H2,1H3
• InChIKey: RNAGYCQGSMZTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)nonan-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)nonan-1-one
• Synonyms: 2'-Hydroxy-nonanophenone; 1-(2-Hydroxyphenyl)-1-nonanone; 2'-Hydroxynonanophenone

Database IDs

• CAS Number: 22362-60-3
• PubChem SID: 164226910
• PubChem CID: 3476125

CALCULATED PROPERTIES

• Acid pKa: 10.134147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.245266
• LogD (pH = 7.4): 5.2444816
• Log P: 5.245276
• Molar Refractivity: 70.6746 cm^3
• Polarizability: 27.568804 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Light Brown Oil

DETAILS

Toronto Research Chemicals - H948780

Phenol derivative. Antibacterial activity.