sodium 2-ethylhexanoate

• ChemBase ID: 111284
• Molecular Formular: C8H15NaO2
• Molecular Mass: 166.19327
• Monoisotopic Mass: 166.096974
• SMILES: [Na+].CCCCC(CC)C(=O)[O-]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: VYPDUQYOLCLEGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-ethylhexanoate
• IUPAC Traditional name: potassium 2-ethylhexanoate; sodium 2-ethylhexanoate
• Synonyms: SODIUM 2-ETHYLHEXANOATE; 2-Ethylhexanoic acid sodium salt; Sodium 2-ethylhexanoate; 2-乙基己酸钠; 异辛酸钠

Database IDs

• CAS Number: 19766-89-3
• EC Number: 243-283-8
• MDL Number: MFCD00014007
• PubChem SID: 162096594; 24873555
• PubChem CID: 23672331

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: MO7855000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 63
• Safety Statements: 26-36; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H361
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3CH(C2H5)CO2Na

DETAILS

MP Biomedicals - 05218505

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 511692

Packaging
1 kg in glass bottle