7-hydroxy-4,6-dimethylnonan-3-one

• ChemBase ID: 177743
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCC(C(CC(C(=O)CC)C)C)O
• Canonical SMILES: CCC(C(CC(C(=O)CC)C)C)O
• InChI: InChI=1S/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3
• InChIKey: YEKDTNYNLCQHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4,6-dimethylnonan-3-one
• IUPAC Traditional name: 7-hydroxy-4,6-dimethylnonan-3-one
• Synonyms: 4,6-Dimethyl-7-hydroxy-nonan-3-one; Serricornin

Database IDs

• CAS Number: 72522-40-8
• PubChem SID: 164233653
• PubChem CID: 194454

CALCULATED PROPERTIES

• Acid pKa: 18.848408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8068666
• LogD (pH = 7.4): 2.8068666
• Log P: 2.8068666
• Molar Refractivity: 54.5682 cm^3
• Polarizability: 21.6801 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless Liquid

DETAILS

Toronto Research Chemicals - S278000

The sex pheromone of Cigarette Beetle.