9-hydroxynonanoic acid

• ChemBase ID: 8778
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: OCCCCCCCCC(=O)O
• Canonical SMILES: OCCCCCCCCC(=O)O
• InChI: InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
• InChIKey: AFZMICRBFKZNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxynonanoic acid
• IUPAC Traditional name: 9-hydroxy pelargonic acid
• Synonyms: 9-Hydroxynonanoic acid; 9-Hydroxynonanoic Acid; 9-Hydroxypelargonic Acid; 8-Carboxyoctanol

Database IDs

• CAS Number: 3788-56-5
• MDL Number: MFCD00792445
• PubChem SID: 160972085
• PubChem CID: 138052

CALCULATED PROPERTIES

• Acid pKa: 4.8340716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9577237
• LogD (pH = 7.4): -0.81434643
• Log P: 1.7079235
• Molar Refractivity: 46.8053 cm^3
• Polarizability: 18.459097 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C181080

a volatile hydroxy acid component of particular body odors

REFERENCES

• Rogge, C., et al.: Biochem., 41, 10141 (2002)
• Natsch, A., et al.: Chem. Biodiversity, 3, 1 (2002)
• Liu, G., et al.: Biomacromol., 9, 949 (2002)