Methyl Isopropyl Carbonate

• CAS: 51729-83-0
• Catalog Number: ACMA00045794
• Category: Main Products
• Molecular Weight: 118.13
• Molecular Formula: C5H10O3
• SMILES: CC(C)OC(=O)OC
• Boiling Point: 116-118 °C
• Flash Point: 27 °C
• Appearance: Liquid

Case Study

Methyl Isopropyl Carbonate Pyrolysis Kinetics via Shock-Tube Experiments

Herzler, J., et al. Proceedings of the Combustion Institute 39.1 (2023): 49-61.

This case study examined the thermal decomposition kinetics of Methyl Isopropyl Carbonate (MIC) and structurally related esters (ethyl propanoate, propyl propanoate, isopropyl acetate) using single-pulse shock-tube methodology to elucidate fundamental reactivity patterns in oxygenated hydrocarbons.
Methodology
MIC pyrolysis was studied at 716-1102 K and 1.5-2.0 bar in a single-pulse shock tube. Reactant consumption and stable product formation (ethylene, propylene) were quantified via GC/MS. First-order rate coefficients were derived from C3H6 formation data. G4 composite method calculated potential energy surfaces (PES); master-equation analysis confirmed reaction pathways.
Key Findings
· Primary Decomposition Pathway: MIC decomposes via six-center elimination: MIC → C3H6 + CH3OC(O)OH (methoxy formic acid).
· Rate Coefficient: Experimental data fit the Arrhenius expression: k = 10^12.43±0.29 exp(-165.25±4.46 kJ·mol^-1/RT) s^-1.
· Structural Reactivity Trends: Branched substituents (isopropyl) increase reactivity vs. linear chains. Carbonates (MIC) exhibit higher decomposition rates than esters.
· Activation Energy: MIC's lower activation energy (-165.25 kJ/mol) vs. esters confirms enhanced thermal lability.

Custom Q&A

What is the molecular formula of Methyl Isopropyl Carbonate?

The molecular formula of Methyl Isopropyl Carbonate is C5H10O3.

What are the synonyms of Methyl Isopropyl Carbonate?

The synonyms of Methyl Isopropyl Carbonate are methyl propan-2-yl carbonate and isopropyl methyl carbonate.

What is the molecular weight of Methyl Isopropyl Carbonate?

The molecular weight of Methyl Isopropyl Carbonate is 118.13 g/mol.

What is the IUPAC name of Methyl Isopropyl Carbonate?

The IUPAC name of Methyl Isopropyl Carbonate is methyl propan-2-yl carbonate.

What is the InChI of Methyl Isopropyl Carbonate?

The InChI of Methyl Isopropyl Carbonate is InChI=1S/C5H10O3/c1-4(2)8-5(6)7-3/h4H,1-3H3.

What is the InChIKey of Methyl Isopropyl Carbonate?

The InChIKey of Methyl Isopropyl Carbonate is RCIJMMSZBQEWKW-UHFFFAOYSA-N.

What is the Canonical SMILES of Methyl Isopropyl Carbonate?

The Canonical SMILES of Methyl Isopropyl Carbonate is CC(C)OC(=O)OC.

What is the CAS number of Methyl Isopropyl Carbonate?

The CAS number of Methyl Isopropyl Carbonate is 51729-83-0.

What is the European Community (EC) number of Methyl Isopropyl Carbonate?

The European Community (EC) number of Methyl Isopropyl Carbonate is 680-687-7.

What is the formal charge of Methyl Isopropyl Carbonate?

The formal charge of Methyl Isopropyl Carbonate is undetermined.