potassium 2-ethylhexanoate

• ChemBase ID: 109776
• Molecular Formular: C8H15KO2
• Molecular Mass: 182.3018
• Monoisotopic Mass: 182.0709114
• SMILES: [K+].CCCCC(CC)C(=O)[O-]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.[K+]
• InChI: InChI=1S/C8H16O2.K/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
• InChIKey: ZUFQCVZBBNZMKD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-ethylhexanoate
• IUPAC Traditional name: potassium ion 2-ethylhexanoate; potassium 2-ethylhexanoate
• Synonyms: POTASSIUM 2-ETHYLHEXANOATE, 50% SOLN; Potassium 2-ethylhexanoate; Potassium 2-ethylhexanoate; 2-乙基己酸钾

Database IDs

• CAS Number: 3164-85-0
• EC Number: 221-652-7; 221-625-7
• MDL Number: MFCD00045896
• PubChem SID: 162095199
• PubChem CID: 62486; 23669619
• Chemspider ID: 56266
• Wikipedia Title: Potassium_2-ethylhexanoate

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

• Apperance: Viscous liquid

Safety Information

• European Hazard Symbols: X
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-48/20-62-52/53-63
• Safety Statements: 36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H226-H361-H373-H402-H412
• GHS Precautionary statements: P280H-P273

Product Information

• Purity: 99.9% (metals basis), 75% w/w soln.

DETAILS

MP Biomedicals - 05212544

MP Biomedicals Rare Chemical collection