sodium 5-hydroxypentanoate

• ChemBase ID: 245510
• Molecular Formular: C5H9NaO3
• Molecular Mass: 140.11293
• Monoisotopic Mass: 140.04493843
• SMILES: C(=O)([O-])CCCCO.[Na+]
• Canonical SMILES: OCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C5H10O3.Na/c6-4-2-1-3-5(7)8;/h6H,1-4H2,(H,7,8);/q;+1/p-1
• InChIKey: ZJDDLWNQIJLIQU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxypentanoate
• IUPAC Traditional name: sodium 5-hydroxyvalerate
• Synonyms: sodium 5-hydroxypentanoate

Database IDs

• MDL Number: MFCD22192345
• PubChem SID: 164301420
• PubChem CID: 23695195

CALCULATED PROPERTIES

• Acid pKa: 4.594244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0259328
• LogD (pH = 7.4): -2.801632
• Log P: -0.07035115
• Molar Refractivity: 39.2384 cm^3
• Polarizability: 11.039403 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -4.594

Product Information

• Purity: 95%