Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate (CAS 81752-87-6) — Citrus Top to middle Note Fragrance Ingredient
Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate
CAS 81752-87-6
What Is Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate?
Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate is a synthetic fragrance ingredient used in modern perfumery. It contributes fresh, woody nuances. Consumers encounter it in high-end fragrances and functional products like body washes. This ester provides perfumers with a versatile building block for creating contemporary scent profiles that bridge citrus and woody families.
Safety Profile
GENERALLY SAFEWhat Does Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate Smell Like?
This synthetic ester offers a crisp opening reminiscent of crushed grapefruit peel with a subtle pine-like freshness. As it evolves, the scent reveals a polished wood character akin to freshly sanded cedar, with a faintly sweet undertone that prevents harshness. The drydown is clean and transparent, leaving a barely-there trail of modern, almost metallic woodiness that works exceptionally well in aquatic and fougère compositions.
2D Molecular Structure
SMILES: COC(=O)C1C(=C)CCCC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl-2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate belongs to the ester class of fragrance materials. While not found in nature, its structure suggests potential biosynthesis from terpene precursors. Industrial synthesis typically involves esterification of the corresponding cyclohexanecarboxylic acid derivative under controlled conditions. The molecule’s constrained cyclohexane ring and exocyclic double bond create interesting steric effects that influence both volatility and odor characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds modern freshness |
| Functional Products | 0.5-1% | Up to 2% | Boosts cleanness |
Classic Accords
Tip: Use as a bridge between citrus top notes and woody bases to prevent harsh transitions.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards.
RIFM Assessment
Not currently assessed by RIFM.
Sustainability
As a synthetic material, this ester has minimal environmental impact from sourcing. Modern production methods aim for atom economy and reduced waste. Being petroleum-derived, its carbon footprint should be considered against performance benefits in formulations designed for longevity.
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Physicochemical Properties
DTXSID: DTXSID7051399
Physical Properties
| Molecular Weight | 182.263 g/mol🔬 EPA CompTox |
| Density | 0.945 g/cm^3📊 OPERA |
| Boiling Point | 218.644 °C📊 OPERA |
| Melting Point | 14.127 °C📊 OPERA |
| Flash Point | 78.547 °C📊 OPERA |
| Refractive Index | 1.459 Dimensionless📊 OPERA |
| Molar Volume | 191.251 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.315 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.315 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.315 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.18 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.172 mmHg📊 OPERA |
| Viscosity | 3.269 cP📊 OPERA |
| Surface Tension | 29.896 dyn/cm📊 OPERA |
| Thermal Conductivity | 120.392 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 52.313 cm^3/mol📊 OPERA |
| Polarizability | 20.738 Å^3📊 OPERA |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
