({[(methoxycarbonyl)peroxy]carbonyl}oxy)methane

• ChemBase ID: 105425
• Molecular Formular: C4H6O6
• Molecular Mass: 150.08684
• Monoisotopic Mass: 150.01643791
• SMILES: COC(=O)OOC(=O)OC
• Canonical SMILES: COC(=O)OOC(=O)OC
• InChI: InChI=1S/C4H6O6/c1-7-3(5)9-10-4(6)8-2/h1-2H3
• InChIKey: WFUPNMGWVAEEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(methoxycarbonyl)peroxy]carbonyl}oxy)methane
• IUPAC Traditional name: ({[(methoxycarbonyl)peroxy]carbonyl}oxy)methane
• Synonyms: Dimethyl dicarbonate; Pyrocarbonic acid dimethyl ester; DIMETHYL PYROCARBONATE

Database IDs

• CAS Number: 4525-33-1
• EC Number: 224-859-8
• PubChem SID: 162092122
• PubChem CID: 10986408

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0771658
• LogD (pH = 7.4): 1.0771658
• Log P: 1.0771658
• Molar Refractivity: 26.6794 cm^3
• Polarizability: 11.415712 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15-17 C
• Boiling Point: 45-46 C
• Flash Point: 80 C
• Density: 1.254 g/ml

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen
• RTECS: HT0362500
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:20-25-36/37/38
• Safety Statements: S:16-26-36-45
• EU Classification: T1
• EU Hazard Identification Number: 6.1A
• Emergency Response Guidebook(ERG) Number: 153

DETAILS

MP Biomedicals - 02190187

A good methoxycarbonylating reagent.

REFERENCES

• Mayer, H.K., et al., Synthesis , 673 (1975).