Description

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate (CAS No. 68039-39-4) is a high-purity synthetic ester with the molecular formula C₁₄H₂₀O₂. Also known by its IUPAC name 8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate, this compound features a complex tricyclic structure with an isobutyrate ester functional group. It is characterized by its unique bicyclic framework derived from norbornene, offering distinctive steric and electronic properties for specialized applications. This product is supplied as a clear, colorless to pale yellow liquid with a characteristic ester-like odor. Suitable for research and industrial applications, it is rigorously tested for purity and consistency, making it ideal for use in organic synthesis, fragrance development, and material science research. Store in a tightly sealed container under inert atmosphere at recommended temperatures to ensure stability.

Properties

• CAS Number: 68039-39-4
• Complexity: 332
• IUPAC Name: 8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate
• InChI: InChI=1S/C14H20O2/c1-8(2)14(15)16-13-7-9-6-12(13)11-5-3-4-10(9)11/h3-4,8-13H,5-7H2,1-2H3
• InChI Key: NOVRMYIRGSLBER-UHFFFAOYSA-N
• Exact Mass: 220.146329876
• Molecular Formula: C14H20O2
• Molecular Weight: 220.31
• SMILES: CC(C)C(=O)OC1CC2CC1C3C2C=CC3
• Topological: 26.3
• Monoisotopic Mass: 220.146329876
• Synonyms: 68039-39-4, 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate, EINECS 268-255-2, Tricyclo(5.2.1.02,6)dec-3-en-8-yl isobutyrate, DTXSID0052386, Propanoic acid, 2-methyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester, 6-Butyroxy-3a,4,5,6,7,7a-hexahydro-4,7-methanoindene, DTXCID0030958, 268-255-2, 8-tricyclo[5.2.1.02,6]dec-3-enyl 2-methylpropanoate, SCHEMBL3505602, NOVRMYIRGSLBER-UHFFFAOYSA-N, 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl isobutyrate, STK025748, AKOS005379557, NS00012543, 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl 2-methylpropanoate, Propanoic acid,2-methyl-,3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester

Application

This compound is primarily utilized as a key intermediate in organic synthesis, particularly in the preparation of complex cyclic frameworks. Its unique structure makes it valuable in fragrance and flavor industries, where it contributes to woody, amber-like olfactory profiles. Researchers also explore its potential as a monomer for specialty polymers with tailored thermal and mechanical properties. Additionally, it serves as a model substrate in catalytic hydrogenation and esterification studies.

Safety and Hazards

GHS Hazard Statements

• H319 (10.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264+P265, P280, P305+P351+P338, and P337+P317

Hazard Classes and Categories

• Eye Irrit. 2 (10.2%)

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