3-methyloxolane-2,5-dione

• ChemBase ID: 108302
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: CC1CC(=O)OC1=O
• Canonical SMILES: O=C1CC(C(=O)O1)C
• InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
• InChIKey: DFATXMYLKPCSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxolane-2,5-dione
• IUPAC Traditional name: pyrotataric anhydride
• Synonyms: 3-Methyldihydrofuran-2,5-dione; 3-methyloxolane-2,5-dione; METHYLSUCCINIC ANHYDRIDE; Pyrotartaric anhydride; Methylsuccinic anhydride; 甲基丁二酸酐; 甲基琥珀酸酐

Database IDs

• CAS Number: 4100-80-5
• EC Number: 223-870-5
• MDL Number: MFCD00005527
• PubChem SID: 162094110; 24897225
• PubChem CID: 20051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27867532
• LogD (pH = 7.4): 0.27867532
• Log P: 0.27867532
• Molar Refractivity: 24.9061 cm^3
• Polarizability: 10.158289 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C(lit.)
• Boiling Point: 238-240 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.22 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): -0.353

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H6O3

DETAILS

MP Biomedicals - 05206861

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M81403

Packaging
5, 25, 100 g in poly bottle