Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester (CAS 477218-42-1) — Woody Base Note Fragrance Ingredient
Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester
CAS 477218-42-1
What Is Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester?
This synthetic fragrance ingredient is a specialized molecule used in modern perfumery to create unique scent profiles. It’s found in niche and avant-garde fragrances where innovative accords are desired. The compound contributes to complex woody-ambergris bases with exceptional longevity, making it valuable for perfumers seeking novel olfactory effects.
Safety Profile
USE WITH AWARENESSWhat Does Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester Smell Like?
The molecule presents a sophisticated woody-ambergris character with subtle marine undertones. Initially crisp and slightly metallic, it evolves into a warm, skin-like muskiness reminiscent of sun-warmed driftwood. The dry-down reveals an almost mineral quality – like smooth beach stones warmed by afternoon light – with exceptional tenacity that lingers for hours.
2D Molecular Structure
SMILES: CC(OC(C)(C)COC(=O)C1CC1)C1CCCC(C)(C)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This cyclopropane derivative belongs to the ester class, specifically designed for perfumery applications. The complex structure combines cyclohexyl and cyclopropyl moieties with ester functionality, creating a molecule with both volatility control and substantive properties. Synthesis typically involves multi-step organic reactions including esterification and ether formation under controlled conditions.
Physical & Chemical Properties
| Appearance | Clear colorless liquid |
|---|---|
| Molecular Weight | Not available |
| Solubility | Likely alcohol-soluble |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Base note modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Longevity enhancer |
Classic Accords
Tip: Use sparingly in woody-ambergris bases to add mineralic complexity.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, production involves petrochemical feedstocks with standard industrial processes. The complex synthesis may require significant energy inputs. No known natural sources exist for this specific molecule.
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Ingredient Data Sheet
CAS 477218-42-1Physical Properties
| Molecular Weight | 296.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.5🔬 PubChem |
| Boiling Point | 331 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0113 mmHg @ 25°C📊 OPERA |
| Flash Point | 158 °C🔬 EPA CompTox |
| Involatility Index | 0.0007💻 Calculated |
| log Kp (skin permeability) | -1.313💻 Calculated |
| SMILES | CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 RDKit |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID90889184
Physical Properties
| Molecular Weight | 296.451 g/mol🔬 EPA CompTox |
| Density | 0.964 g/cm^3🔬 EPA CTX |
| Boiling Point | 331 °C🔬 EPA CTX |
| Melting Point | 47.093 °C📊 OPERA |
| Flash Point | 158 °C🔬 EPA CTX |
| Refractive Index | 1.478 Dimensionless📊 OPERA |
| Molar Volume | 298.719 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.063 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.063 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.063 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.53 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.011 mmHg🔬 EPA CTX |
| Viscosity | 11.695 cP📊 OPERA |
| Surface Tension | 31.959 dyn/cm📊 OPERA |
| Thermal Conductivity | 116.455 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 35.53 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 84.57 cm^3/mol📊 OPERA |
| Polarizability | 33.526 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.
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