2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate

• ChemBase ID: 139312
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: CCOC(=O)[C@H]1[C@@H](O1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1O[C@H]1C(=O)OCC
• InChI: InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: LDFQMMUIJQDSAB-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate
• Synonyms: (2R,3R)-Diethyl 2,3-epoxysuccinate; 2R，3R-二乙基 2,3-环氧琥珀酸酯

Database IDs

• CAS Number: 74243-85-9
• MDL Number: MFCD00797924
• PubChem SID: 162233560; 24881110
• PubChem CID: 2733646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3383077
• LogD (pH = 7.4): 0.3383077
• Log P: 0.3383077
• Molar Refractivity: 41.7387 cm^3
• Polarizability: 17.123043 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234-235 °C(lit.)
• Density: 1.144 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4380(lit.)
• Optical Rotation: [α]20/D -110°, c = 2% in diethyl ether

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H12O5

DETAILS

Sigma Aldrich - 586250

Packaging
1 g in glass bottle