3-hydroxyhexanoic acid

• ChemBase ID: 170207
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(CC(CC(=O)O)O)C
• Canonical SMILES: CCCC(CC(=O)O)O
• InChI: InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: HPMGFDVTYHWBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyhexanoic acid
• IUPAC Traditional name: 3-hydroxyhexanoic acid
• Synonyms: (+/-)-3-Hydroxyhexanoic Acid; 3-Hydroxycaproic Acid; 3-Hydroxyhexanoic Acid; β-Hydroxy-n-caproic Acid; β-Hydroxycaproic Acid; β-Hydroxyhexanoic Acid; 3-Hydroxyhexanoic Acid

Database IDs

• CAS Number: 10191-24-9
• MDL Number: MFCD02259045
• PubChem SID: 164226117
• PubChem CID: 151492

CALCULATED PROPERTIES

• Acid pKa: 4.67424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30527353
• LogD (pH = 7.4): -2.0831041
• Log P: 0.58008504
• Molar Refractivity: 32.5891 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H825320

Used in a novel process for preparing β-hydroxy-fatty acids which are useful as base material for lipids A, LB films, cosmetics, liquid crystals etc.

REFERENCES

• Hanahan, D., et al.: J. Mol. Biol., 166, 557 (1983)
• Yang, S., et al.: Biotechnol. Bioeng., 43, 1124 (1983)
• Ramsay, J., et al.: Can. J. Microbiol., 41, 262 (1983)
• Rehm, B., et al.: Intl. J. Biol. Macromol., 25, 3 (1983)