1,3-dimethyl 2-(methoxymethylidene)propanedioate

• ChemBase ID: 287191
• Molecular Formular: C7H10O5
• Molecular Mass: 174.1513
• Monoisotopic Mass: 174.05282342
• SMILES: O=C(OC)C(=COC)C(=O)OC
• Canonical SMILES: COC=C(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3
• InChIKey: RHFZTBSULNJWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(methoxymethylidene)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(methoxymethylidene)propanedioate
• Synonyms: Dimethyl 2-(methoxymethylene)malonate; Methoxymethylenemalonic acid dimethyl ester; Dimethyl methoxymethylenemalonate; 甲氧基亚甲基丙二酸二甲酯

Database IDs

• CAS Number: 22398-14-7
• EC Number: 244-957-4
• MDL Number: MFCD00038225
• PubChem SID: 180672722
• PubChem CID: 90770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40106007
• LogD (pH = 7.4): 0.40106007
• Log P: 0.40106007
• Molar Refractivity: 39.6328 cm^3
• Polarizability: 15.755187 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45°C
• Boiling Point: 97-99°C/0.5mm
• Flash Point: 158°C(316°F)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 22-24-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H315-H319-H317-H335-H334
• GHS Precautionary statements: P285-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 98+%