8-oxononanoic acid

• ChemBase ID: 242979
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(O)CCCCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C9H16O3/c1-8(10)6-4-2-3-5-7-9(11)12/h2-7H2,1H3,(H,11,12)
• InChIKey: KNPGTJGXMGNBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxononanoic acid
• IUPAC Traditional name: 8-oxononanoic acid
• Synonyms: 8-oxononanoic acid

Database IDs

• MDL Number: MFCD20638209
• PubChem SID: 164298889
• PubChem CID: 5312941

CALCULATED PROPERTIES

• Acid pKa: 4.763193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9002103
• LogD (pH = 7.4): -0.87606686
• Log P: 1.7094172
• Molar Refractivity: 45.4921 cm^3
• Polarizability: 17.917889 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%