ethyl oxirane-2-carboxylate

• ChemBase ID: 142154
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CCOC(=O)C1CO1
• Canonical SMILES: CCOC(=O)C1CO1
• InChI: InChI=1S/C5H8O3/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3
• InChIKey: LSGWSXRILNPXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl oxirane-2-carboxylate
• IUPAC Traditional name: ethyl oxirane-2-carboxylate
• Synonyms: Ethyl 2,3-epoxypropanoate; Ethyl 2,3-epoxypropionate; 2,3-环氧丙酸乙酯

Database IDs

• CAS Number: 4660-80-4
• EC Number: 225-105-0
• MDL Number: MFCD03788453
• PubChem SID: 162236384; 24882757
• PubChem CID: 107319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1456661
• LogD (pH = 7.4): 0.1456661
• Log P: 0.1456661
• Molar Refractivity: 26.3911 cm^3
• Polarizability: 10.756112 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165 °C(lit.)
• Flash Point: 118.4 - 120.2 °F; 48 - 49 °C
• Density: 1.094 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4200(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38-43
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 636185

Packaging
1 g in glass bottle