4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate

• ChemBase ID: 122927
• Molecular Formular: C8H8O7
• Molecular Mass: 216.14492
• Monoisotopic Mass: 216.0270026
• SMILES: C1(C(C(=O)OC1=O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1C(=O)OC(=O)C1OC(=O)C
• InChI: InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3
• InChIKey: XAKITKDHDMPGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
• Synonyms: Di-O-acetyl-L-tartaric anhydride; 2,5-dioxotetrahydrofuran-3,4-diyl diacetate; 二-O-乙酰基-L-酒石酸酐

Database IDs

• CAS Number: 6283-74-5
• EC Number: 228-502-7
• MDL Number: MFCD00037918
• Beilstein Number: 87315
• PubChem SID: 162217280
• PubChem CID: 95411

CALCULATED PROPERTIES

• Log P: -0.81237704
• Molar Refractivity: 41.311 cm^3
• Polarizability: 17.496927 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.77944
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57904375
• LogD (pH = 7.4): -0.5790439

PROPERTIES

Physical Property

• Melting Point: 131-133°C
• Optical Rotation: +60 (c=6 in acetone)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%