3-methylideneoxolane-2,5-dione

• ChemBase ID: 104215
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: C=C1CC(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C(=C)C1
• InChI: InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2
• InChIKey: OFNISBHGPNMTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylideneoxolane-2,5-dione
• IUPAC Traditional name: 3-methylideneoxolane-2,5-dione
• Synonyms: Itaconic anhydride; 3-methylideneoxolane-2,5-dione; Dihydro-3-methylene-2,5-furandione; Methylenesuccinic anhydride; 2-Methylenesuccinic anhydride; ITACONIC ANHYDRIDE; 2-亚甲基丁二酸酐; 衣康酸酐

Database IDs

• CAS Number: 2170-03-8
• EC Number: 218-518-2
• MDL Number: MFCD00005530
• Beilstein Number: 2212
• PubChem SID: 162091504; 24855441
• PubChem CID: 75110

CALCULATED PROPERTIES

• Acid pKa: 17.1927
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42033002
• LogD (pH = 7.4): 0.42033002
• Log P: 0.42033002
• Molar Refractivity: 24.7095 cm^3
• Polarizability: 9.90457 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C; 66-68 °C(lit.); 68 - 70°C; 68-72°C
• Boiling Point: 114-115 °C/12 mmHg(lit.); 114-115°C/12mm
• Hydrophobicity(logP): -0.132

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... FNTA(2339), PGGT1B(5229)

Product Information

• Purity: ≥97.0% (NT); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4O3

DETAILS

MP Biomedicals - 05213041

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155139

(2-Methylenesuccinic anhydride)

Sigma Aldrich - 259926

Packaging
25, 100 g in glass bottle