potassium 4-cyclohexylbutanoate

• ChemBase ID: 137505
• Molecular Formular: C10H17KO2
• Molecular Mass: 208.33908
• Monoisotopic Mass: 208.08656146
• SMILES: C1CCC(CC1)CCCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[K+]
• InChI: InChI=1S/C10H18O2.K/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h9H,1-8H2,(H,11,12);/q;+1/p-1
• InChIKey: LBYNWSSEILNGLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-cyclohexylbutanoate
• IUPAC Traditional name: potassium 4-cyclohexylbutanoate
• Synonyms: Cyclohexanebutyric acid potassium salt; Potassium 4-cyclohexylbutyrate; Potassium cyclohexanebutyrate; Potassium cyclohexanebutyrate, AAS; 4-环己基丁酸钾; 环己烷丁酸 钾盐; 环己基丁酸钾; 4-环己基丁酸钾; 环己基丁酸钾, AAS

Database IDs

• CAS Number: 62638-03-3
• EC Number: 263-666-3
• MDL Number: MFCD00013051
• PubChem SID: 24853682; 162231767; 24857664
• PubChem CID: 23692296

CALCULATED PROPERTIES

• Acid pKa: 5.0541363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3894231
• LogD (pH = 7.4): 0.6476406
• Log P: 2.9678953
• Molar Refractivity: 58.4601 cm^3
• Polarizability: 18.819902 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystals and lumps; Powder

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• 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: ≥90% (NT); K 16.6-18.8%; K 18.8%
• Grade: technical
• Contains: ≤5% cyclohexanebutyric acid for enhanced solubility
• Linear Formula: C6H11(CH2)3CO2K

DETAILS

Sigma Aldrich - 228311

Application
Potassium standard salt for organic systems. Lot specific assay on label.
Packaging
5 g in glass bottle