potassium 3-methoxy-3-oxopropanoate

• ChemBase ID: 82839
• Molecular Formular: C4H5KO4
• Molecular Mass: 156.1784
• Monoisotopic Mass: 155.98249032
• SMILES: [O-]C(=O)CC(=O)OC.[K+]
• Canonical SMILES: [O-]C(=O)CC(=O)OC.[K+]
• InChI: InChI=1S/C4H6O4.K/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1
• InChIKey: WWTULTKUWBKVGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-methoxy-3-oxopropanoate
• IUPAC Traditional name: potassium 3-methoxy-3-oxopropanoate; potassium ion 3-methoxy-3-oxopropanoate
• Synonyms: potassium 3-methoxy-3-oxopropanoate; Monomethyl malonate potassium salt; Potassium monomethyl malonate; Methyl potassium malonate; Malonic acid monomethyl ester potassium salt; Potassium 3-methoxy-3-oxopropanoate; Potassium (methoxycarbonyl)acetate; Methyl potassium malonate; POTASSIUM ETHYL OXALATE; Propanedioic Acid 1-Methyl Ester Potassium Salt; Methyl Malonate Potassium Salt; Methyl Potassium Malonate; Potassium Methoxycarbonylacetate; Potassium Methyl Malonate; Hydrogen Methyl Malonate Potassium Salt; 丙二酸单甲酯 钾盐; 丙二酸单甲酯钾盐; 甲基丙二酸钾

Database IDs

• CAS Number: 38330-80-2
• EC Number: 253-886-8
• MDL Number: MFCD00014021
• Beilstein Number: 3633585
• PubChem SID: 24882596; 162069958
• PubChem CID: 2724687

CALCULATED PROPERTIES

• Acid pKa: 3.7182906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9663588
• LogD (pH = 7.4): -3.483235
• Log P: -0.1852232
• Molar Refractivity: 34.594 cm^3
• Polarizability: 9.483585 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 198-205°C; 201-204°C (dec.); ca 190°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT); 97%; 98%
• Linear Formula: CH3OCOCH2COOK

DETAILS

Sigma Aldrich - 63405

Packaging
50, 250 g in poly bottle

Toronto Research Chemicals - H714640

A protein advanced glycosylation inhibitor.

REFERENCES

• Cantrell, C., et al.: J. Agric. Food Chem., 53, 5948 (2005)
• Jaenson, T., et al.: J. Med. Entomol., 43, 731 (2005)