5-hydroxyhexanoic acid

• ChemBase ID: 250397
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(O)CCCC(O)C
• Canonical SMILES: CC(CCCC(=O)O)O
• InChI: InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
• InChIKey: YDCRNMJQROAWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxyhexanoic acid
• IUPAC Traditional name: 5-hydroxyhexanoic acid
• Synonyms: 5-hydroxyhexanoic acid

Database IDs

• CAS Number: 44843-89-2
• MDL Number: MFCD07346329
• PubChem SID: 164306307
• PubChem CID: 170748

CALCULATED PROPERTIES

• Acid pKa: 4.7100816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5081898
• LogD (pH = 7.4): -2.2858915
• Log P: 0.34622386
• Molar Refractivity: 32.8201 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

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): -0.285

Product Information

• Purity: 95%