methyl 9-hydroxynonanoate

• ChemBase ID: 172825
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C(=O)(CCCCCCCCO)OC
• Canonical SMILES: OCCCCCCCCC(=O)OC
• InChI: InChI=1S/C10H20O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,2-9H2,1H3
• InChIKey: RIZOOQYPYGPBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-hydroxynonanoate
• IUPAC Traditional name: methyl 9-hydroxynonanoate
• Synonyms: 9-Hydroxynonanoic Acid Methyl Ester; Methyl 9-Hydroxynonanoate; NSC 159261; 9-Hydroxypelargonic Acid Methyl Ester; 8-Methoxycarbonyloctanol

Database IDs

• CAS Number: 34957-73-8
• PubChem SID: 164228735
• PubChem CID: 292983

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8538176
• LogD (pH = 7.4): 1.8538176
• Log P: 1.8538176
• Molar Refractivity: 51.5744 cm^3
• Polarizability: 20.541235 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Liquid

Safety Information

• Storage Condition: Refrigerator