ethyl 2-oxopropanoate

• ChemBase ID: 91821
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O(CC)C(=O)C(=O)C
• Canonical SMILES: CCOC(=O)C(=O)C
• InChI: InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
• InChIKey: XXRCUYVCPSWGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxopropanoate
• IUPAC Traditional name: ethyl 2-oxopropanoate
• Synonyms: Ethyl pyruvate; Ethyl 2-oxopropanoate; Ethyl pyruvate; ETHYL PYRUVATE; 2-Oxopropanoic Acid Ethyl Ester; 2-Oxopropionic Acid Ethyl Ester; Ethyl 2-Oxopropanoate; Ethyl 2-Oxopropionate; Ethyl Methylglyoxylate; NSC 48386; PYRUVIC ACID ETHYL ESTER; Pyruvic acid ethyl ester; 丙酮酸乙酯

Database IDs

• CAS Number: 617-35-6
• EC Number: 210-511-2
• MDL Number: MFCD00009123
• Beilstein Number: 1071466
• Merck Index: 148021
• PubChem SID: 24849825; 24894582; 24901103; 24901104; 162078519
• PubChem CID: 12041
• FEMA ID: 2457
• Council of Europe Number: 430; 430c
• Flavis Number: 9.442

CALCULATED PROPERTIES

• Acid pKa: 16.90274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80190927
• LogD (pH = 7.4): 0.80190927
• Log P: 0.80190927
• Molar Refractivity: 27.5074 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50°C; -58°C
• Boiling Point: 143-145°C; 144 °C(lit.); 148-150°C
• Flash Point: 114.8 °F; 45.5°C; 45°C(113°F); 46 °C; 46°C
• Density: 1.04 g/ml; 1.045; 1.045 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.4050; n20/D 1.404(lit.); n20/D 1.405
• Organoleptic: caramel; sweet; vegetable; green; vegetable; balsamic

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Flammable (F)
• UN Number: 1993; 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; R:10
• Safety Statements: 16; S:9-16
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥97%; ≥97.0% (GC); 98%
• Grade: Halal; Kosher; natural; NI; purum
• Linear Formula: CH3COCOOC2H5

DETAILS

MP Biomedicals - 02156473

Purity: 98%
Clear light yellow liquid.
1 ml = approx. 1.04 g.

MP Biomedicals - 05212164

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E47808

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W245704

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum
250 g in glass bottle

Sigma Aldrich - W245712

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

Toronto Research Chemicals - P998915

Ethyl pyruvate (EP) has demonstrated neuroprotective effects against acute brain injury through its anti-inflammatory action.

REFERENCES

• Feeney, D., et al.: Brain Res., 211, 67 (1981)
• Scaffidi, P., et al.: Nature, 418, 191 (1981)
• Kim, J., et al.: J. Neurosci. Res., 86, 1125 (1981)