3-hydroxynonanoic acid

• ChemBase ID: 171002
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C(CCCCC(CC(=O)O)O)C
• Canonical SMILES: CCCCCCC(CC(=O)O)O
• InChI: InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
• InChIKey: XBUXARJOYUQNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxynonanoic acid
• IUPAC Traditional name: (+)-3-hydroxy pelargonic acid
• Synonyms: (+/-)-3-Hydroxynonanoic Acid; 3-Hydroxynonanoic Acid; β-Hydroxynonanoic Acid; 3-Hydroxynonanoic Acid

Database IDs

• CAS Number: 40165-87-5
• PubChem SID: 164226912
• PubChem CID: 36599

CALCULATED PROPERTIES

• Acid pKa: 4.8993163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2164332
• LogD (pH = 7.4): -0.5494083
• Log P: 1.9137911
• Molar Refractivity: 46.3921 cm^3
• Polarizability: 18.459097 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948785

A nonesterified 3-hydroxy acid identified in milk.

REFERENCES

• Parks, O.W., et al.: J. Dairy Sci., et al.: 60, 718 (1977)