ethyl 9-hydroxynonanoate

• ChemBase ID: 168310
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: C(CCCCCCCC(=O)OCC)O
• Canonical SMILES: OCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C11H22O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h12H,2-10H2,1H3
• InChIKey: MNWRYCGYJOYZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9-hydroxynonanoate
• IUPAC Traditional name: ethyl 9-hydroxynonanoate
• Synonyms: 8-Ethoxycarbonyloctan-1-ol; Ethyl 9-Hydroxynonanoate; 9-Hydroxynonanoic AcidEthyl Ester; 8-Ethoxycarbonyloctanol

Database IDs

• CAS Number: 3639-34-7
• PubChem SID: 162262442
• PubChem CID: 3613654

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2106254
• LogD (pH = 7.4): 2.2106254
• Log P: 2.2106254
• Molar Refractivity: 56.323 cm^3
• Polarizability: 22.378609 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Liquid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E890500

A volatile hydroxy component of Albana wine.

REFERENCES

• Borea, C.A., et al.: Am. J. Enology Viticulture, 31, 313 (1980)