ethyl 2-oxoacetate

• ChemBase ID: 70650
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C(=O)(C=O)OCC
• Canonical SMILES: CCOC(=O)C=O
• InChI: InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3
• InChIKey: DBPFRRFGLYGEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxoacetate
• IUPAC Traditional name: ethyl glyoxylate
• Synonyms: Ethyl 2-oxoacetate 50% in toluene; Ethyl glyoxylate; Ethyl oxoacetate, tech 50% solution in toluene; Glyoxylic acid ethyl ester; Ethyl glyoxylate; Ethyl oxoacetate; Ethyl glyoxalate solution; Ethyl glyoxylate; ethyl 2-oxoacetate; 乙醛酸乙酯; 乙醛酸乙酯 溶液

Database IDs

• CAS Number: 924-44-7
• EC Number: 213-105-3
• MDL Number: MFCD00044009
• Beilstein Number: 1209486
• PubChem SID: 162036365; 24873397
• PubChem CID: 70211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6023603
• LogD (pH = 7.4): 0.6023603
• Log P: 0.6023603
• Molar Refractivity: 23.0177 cm^3
• Polarizability: 9.04463 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C; 110°C
• Flash Point: 44.6 °F; 7 °C; 7°C; 7°C(44°F)
• Density: 1.003; 1.03 g/mL at 20 °C
• Refractive Index: 1.4750
• Hydrophobicity(logP): -0.34

Safety Information

• Storage Warning: Air Sensitive; Highly Flammable/Harmful/Teratogenic/Irritant; IRRITANT
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1294; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-48/20-63-65-67; 63-11-38-43-48/20-65-67
• Safety Statements: 16-36/37-62; 9-16-23-33-36/37-60-62
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H317-H336-H361d-H373; H225-H304-H361-H373-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P280-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1294 3/PG 2

Product Information

• Purity: 95%; 95+%; ca 50% soln. in toluene
• Concentration: ~50% in toluene
• Grade: technical
• Linear Formula: HCOCOOCH2CH3

DETAILS

Sigma Aldrich - 50705

Caution
exists partly in the polymerized form; depolymerizes on heating
Packaging
100, 500 mL in glass bottle