sodium 5-hydroxyhexanoate

• ChemBase ID: 170636
• Molecular Formular: C6H11NaO3
• Molecular Mass: 154.13951
• Monoisotopic Mass: 154.06058849
• SMILES: C(CCCC(=O)[O-])(O)C.[Na+]
• Canonical SMILES: CC(CCCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C6H12O3.Na/c1-5(7)3-2-4-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);/q;+1/p-1
• InChIKey: WIBUBADCTYEVQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxyhexanoate
• IUPAC Traditional name: sodium 5-hydroxyhexanoate
• Synonyms: sodium 5-hydroxyhexanoate; 5-Hydroxycaproic Acid; 5-Hydroxyhexanoic Acid Sodium Salt

Database IDs

• CAS Number: 185956-02-9
• MDL Number: MFCD16659965
• PubChem SID: 164226546
• PubChem CID: 23703034

CALCULATED PROPERTIES

• Acid pKa: 4.7100816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5081898
• LogD (pH = 7.4): -2.2858915
• Log P: 0.34622386
• Molar Refractivity: 43.6572 cm^3
• Polarizability: 12.859249 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.285

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H942825

A new constituent of bacterial polyhydroxyalkanoic acids.

REFERENCES

• Bollard, M., et al.: Toxicol. Appl. Pharmacol., 204, 135 (2005)
• Slupsky, C., et al.: Anal. Chem., 79, 6995 (2005)