potassium (2E,4E)-hexa-2,4-dienoate

• ChemBase ID: 105535
• Molecular Formular: C6H7KO2
• Molecular Mass: 150.21688
• Monoisotopic Mass: 150.00831114
• SMILES: [K+].C/C=C/C=C/C(=O)[O-]
• Canonical SMILES: C/C=C/C=C/C(=O)[O-].[K+]
• InChI: InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1
• InChIKey: CHHHXKFHOYLYRE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2E,4E)-hexa-2,4-dienoate; potassium hexa-2,4-dienoate
• IUPAC Traditional name: potassium (2E,4E)-hexa-2,4-dienoate; potassium sorbate; potassium ion sorbate
• Synonyms: Potassium 2,4-hexadienoate; Sorbic acid potassium salt; trans,trans-2,4-Hexadienoic acid potassium salt; E202; Sorbistat-K; Sorbistat potassium; Potassium sorbate; Sorbic acid potassium salt; Potassium sorbate; Potassium Sorbate; 2,4-Hexadienoic Acid potassium salt; SORBIC ACID POTASSIUM SALT; (E,E)-2,4-己二烯酸 钾盐; 2,4-己二烯酸钾; 山梨酸钾; 山梨酸 钾盐; 2,4-己二烯酸 钾盐; 山梨酸 钾盐; 山梨酸钾

Database IDs

• CAS Number: 590-00-1; 24634-61-5
• EC Number: 246-376-1
• MDL Number: MFCD00016546
• Beilstein Number: 5357554
• Merck Index: 147671
• PubChem SID: 24871514; 24899490; 24888371; 162093656; 24862106
• PubChem CID: 23676745
• Chemspider ID: 4445644
• KEGG ID: D02411
• Wikipedia Title: Potassium_sorbate
• E Number: E202

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

• Solubility: 58.5 g/100 mL (100 °C) in water; soluble in ethanol, propylene glycol

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  slightly soluble in acetone

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  very slightly soluble in chloroform, corn oil, ether

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  insoluble in benzene
• Apperance: white crystals
• Melting Point: >300°C; 270 °C (decomp.); 270°C (dec.)
• Density: 1.36 g/ml @ 25°C; 1.361; 1.363 g/cm^3
• Odor: yes

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WG2160000; WG2170000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• LD50: 4920 mg/kg (rat, oral)
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥98.0%; ≥99%; ≥99.0% (NT); 99%
• Grade: analytical standard; purum p.a.; ReagentPlus®; SAJ first grade
• Packaging: ampule of 1000 mg
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; Na: ≤3000 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg
• Linear Formula: CH3CH=CHCH=CHCOOK
• Empirical Formula (Hill Notation): C6H7KO2

DETAILS

MP Biomedicals - 02191149

Potassium Salt
Crystalline
Purity: ~99%

Sigma Aldrich - 359769

Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
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