1-[2-hydroxy(1,2,3,4,5,6-13C6)phenyl]nonan-1-one

• ChemBase ID: 171001
• Molecular Formular: C15H22O2
• Molecular Mass: 240.28990903
• Monoisotopic Mass: 240.18210897
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13c]1O)C(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1O
• 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/i8+1,9+1,10+1,12+1,13+1,15+1
• InChIKey: RNAGYCQGSMZTOH-WOZGUONDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]nonan-1-one
• IUPAC Traditional name: 1-[2-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]nonan-1-one
• Synonyms: 1-(2-Hydroxyphenyl)-1-nonanone-13C6, 2'-Hydroxy-nonanophenone-13C6; 2'-Hydroxynonanophenone-13C6

Database IDs

• PubChem SID: 164226911
• PubChem CID: 71749217

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: Dichloromethane
• Apperance: Light Brown Oil

DETAILS

Toronto Research Chemicals - H948782

Phenol derivative. Antibacterial activity.