Description

Dimethyl 1,4-Cubanedicarboxylate (CAS No. 29412-62-2) is a high-purity synthetic organic compound with the molecular formula C₁₂H₁₂O₄. This unique cubane-based derivative features two methyl ester groups at the 1 and 4 positions of the cubane scaffold, offering exceptional structural rigidity and symmetry. With an IUPAC name of dimethyl cubane-1,4-dicarboxylate, this compound is prized for its high thermal stability and potential as a building block in advanced materials science and pharmaceutical research. Available in >98% purity (HPLC), it is supplied as a crystalline solid with rigorous QC validation (NMR, MS) to ensure batch-to-batch consistency. Ideal for researchers exploring strained hydrocarbon chemistry, MOF frameworks, or energetic materials.

Properties

• CAS Number: 29412-62-2
• Complexity: 382
• IUPAC Name: dimethyl cubane-1,4-dicarboxylate
• InChI: InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
• InChI Key: OXBMFCGRQJNAOY-UHFFFAOYSA-N
• Exact Mass: 220.07355886
• Molecular Formula: C12H12O4
• Molecular Weight: 220.22
• SMILES: COC(=O)C12C3C4C1C5C2C3C45C(=O)OC
• Topological: 52.6
• Monoisotopic Mass: 220.07355886
• Synonyms: Dimethyl 1,4-cubanedicarboxylate, 29412-62-2, dimethyl cubane-1,4-dicarboxylate, Cubane-1,4-dicarboylic acid dimethyl ester, 1,8-DIMETHYL CUBANE-1,8-DICARBOXYLATE, 1,4-Bis(methoxycarbonyl)cubane, Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester, MFCD29060101, dimethylcubane-1,4-dicarboxylate, Cubane-1,4-dicarboxylic acid dimethyl ester, SCHEMBL352325, DTXSID50183630, OXBMFCGRQJNAOY-UHFFFAOYSA-N, NSC124104, AKOS015851360, CS-W001051, DIMETHYL1,4-CUBANEDICARBOXYLATE, GS-8000, NSC 124104, NSC-124104, FD167923, SY074743, DB-009216, D5542, ST50319479, D-4690, EN300-156445, F19635, Dimethyl (1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylate, dimethyl pentacyclo [4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylate, methyl 4-(methoxycarbonyl)pentacyclo[4.2.0.0.0.0]octanecarboxyl ate

Application

Dimethyl 1,4-cubanedicarboxylate serves as a key precursor for cubane-based polymers with exceptional thermal stability. Researchers utilize it to develop high-energy density materials due to the cubane scaffold’s strain energy. The compound finds niche applications in metal-organic framework (MOF) design where its rigid geometry creates novel pore structures. Pharmaceutical chemists investigate its derivatives as potential bioactive scaffolds with unique 3D spatial arrangements.

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