sodium 4-cyclohexylbutanoate

• ChemBase ID: 147113
• Molecular Formular: C10H17NaO2
• Molecular Mass: 192.23055
• Monoisotopic Mass: 192.11262407
• SMILES: C1CCC(CC1)CCCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[Na+]
• InChI: InChI=1S/C10H18O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h9H,1-8H2,(H,11,12);/q;+1/p-1
• InChIKey: GBEFSJZAXXWKIO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-cyclohexylbutanoate
• IUPAC Traditional name: sodium 4-cyclohexylbutanoate
• Synonyms: Sodium cyclohexanebutyrate; Cyclohexanebutyric acid sodium salt; Sodium 4-cyclohexylbutyrate; Sodium cyclohexanebutyrate, AAS, Certified Na Content; 环己烷丁酸钠; 环己烷丁酸钠, AAS, Certified Na Content

Database IDs

• CAS Number: 61886-29-1
• EC Number: 263-286-8
• MDL Number: MFCD00036395
• PubChem SID: 162241304; 24853684
• PubChem CID: 4072353

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: Powder; powder and chunks
• Melting Point: 264 °C (dec.)(lit.); 264°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Linear Formula: C6H11(CH2)3CO2Na

DETAILS

Sigma Aldrich - 228354

Application
Sodium standard salt for organic systems. Lot specific assay on label.
Packaging
1, 5 g in glass bottle