1,4-dioxane-2,5-dione

• ChemBase ID: 85783
• Molecular Formular: C4H4O4
• Molecular Mass: 116.07216
• Monoisotopic Mass: 116.01095861
• SMILES: O1C(=O)COC(=O)C1
• Canonical SMILES: O=C1OCC(=O)OC1
• InChI: InChI=1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2
• InChIKey: RKDVKSZUMVYZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2,5-dione
• IUPAC Traditional name: 1,4-dioxane-2,5-dione
• Synonyms: 1,4-Dioxane-2,5-dione; Glycolide; 1,4-Dioxane-2,5-dione; Glycolide; 1,4-Dioxane-2,5-dione; 1,4-二氧杂环-2,5-己二酮; 乙交酯; 1,4-二噁烷-2,5-二酮

Database IDs

• CAS Number: 502-97-6
• EC Number: 207-954-9
• MDL Number: MFCD00081108
• PubChem SID: 162072899
• PubChem CID: 65432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.75224525
• LogD (pH = 7.4): -0.75224525
• Log P: -0.75224525
• Molar Refractivity: 21.7074 cm^3
• Polarizability: 9.14473 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 81-86°C; 82-86 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 97%
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C4H4O4

DETAILS

Sigma Aldrich - G1796

Frequently Asked Questions
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Packaging
25 g in serum bottle