potassium 3-carboxyprop-2-ynoate

• ChemBase ID: 74463
• Molecular Formular: C4HKO4
• Molecular Mass: 152.14664
• Monoisotopic Mass: 151.95119019
• SMILES: O=C(O)C#CC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C#CC(=O)O.[K+]
• InChI: InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8);/q;+1/p-1
• InChIKey: KLLYWRUTRAFSJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-carboxyprop-2-ynoate
• IUPAC Traditional name: potassium acetylenedicarboxylate(1-); potassium ion acetylenedicarboxylate(1-)
• Synonyms: potassium 3-carboxypropiolate; mono-Potassium 2-butynedioate; Acetylenedicarboxylic acid monopotassium salt; Acetylenedicarboxylic acid monopotassium salt; Potassium 3-carboxyprop-2-ynoate; 2-丁炔二酸单钾盐; 丁炔二酸 单钾盐

Database IDs

• CAS Number: 928-04-1
• EC Number: 213-169-2
• MDL Number: MFCD00013143
• Beilstein Number: 3571639
• PubChem SID: 162039382; 24890557; 24845141
• PubChem CID: 23677964

CALCULATED PROPERTIES

• Acid pKa: 1.130646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.2494073
• LogD (pH = 7.4): -6.8348203
• Log P: 0.21009243
• Molar Refractivity: 33.8391 cm^3
• Polarizability: 8.22776 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic
• RTECS: AP0700000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 23/25-27-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: ≥96.0% (T); ≥98%
• Grade: purum
• Salt Data: K+
• Linear Formula: HOOCC≡CCOOK

DETAILS

Sigma Aldrich - A15401

Packaging
100 g in poly bottle