sodium hexa-2,4-dienoate

• ChemBase ID: 129555
• Molecular Formular: C6H7NaO2
• Molecular Mass: 134.10835
• Monoisotopic Mass: 134.03437375
• SMILES: [Na+].[O-]C(=O)/C=C/C=C/C
• Canonical SMILES: C/C=C/C=C/C(=O)[O-].[Na+]
• InChI: InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1
• InChIKey: LROWVYNUWKVTCU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hexa-2,4-dienoate
• IUPAC Traditional name: sodium sorbate
• Synonyms: Sodium sorbate

Database IDs

• CAS Number: 7757-81-5
• PubChem SID: 162223846
• PubChem CID: 23665582
• Chemspider ID: 4938659
• Wikipedia Title: Sodium_sorbate

CALCULATED PROPERTIES

• Acid pKa: 5.0070066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.833179
• LogD (pH = 7.4): -0.91733533
• Log P: 1.446798
• Molar Refractivity: 44.1206 cm^3
• Polarizability: 11.702172 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233 °C
• Odor: hydrocarbon-like