2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester (CAS 820975-49-3) — Woody Middle to Base Note Fragrance Ingredient
2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester
CAS 820975-49-3
What Is 2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester?
2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester is a synthetic fragrance ingredient used in modern perfumery. It is found in various fine fragrances and personal care products. This molecule is valued for its unique olfactory properties, contributing to the complexity and longevity of fragrances. It helps create sophisticated scent profiles that evolve beautifully on the skin.
Safety Profile
USE WITH AWARENESSWhat Does 2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester Smell Like?
This synthetic molecule offers a complex olfactory profile, starting with a fresh, slightly woody top note that quickly evolves into a heart of creamy, ambery tones. The dry-down reveals a soft, musky base with a hint of powdery sweetness. Its evolution on the skin is smooth and long-lasting, making it a versatile ingredient for modern fragrances.
2D Molecular Structure
SMILES: CC(OC(C)(C)COC(=O)C=C)C1CCCC(C)(C)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Propenoic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester is a synthetic ester with a complex structure featuring a cyclohexyl group. It is synthesized through esterification reactions involving propenoic acid derivatives. The molecule’s steric hindrance contributes to its stability and longevity in fragrance formulations. Its synthetic origin allows for consistent quality and purity, making it a reliable ingredient for perfumers.
Physical & Chemical Properties
| Boiling Point | Data not available |
|---|---|
| Density | Data not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds complexity and longevity |
| Personal Care | 0.5-3% | Up to 5% | Used for its stable scent profile |
Classic Accords
Tip: Use in small amounts to enhance complexity without overpowering other notes.
Alternatives & Comparisons
A more widely used amber-like synthetic with similar longevity but different olfactory profile.
Offers a woody-ambery note with excellent blending properties and widespread use.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply.
RIFM Assessment
Limited safety assessment data available; use with caution until further studies are conducted.
Sustainability
As a synthetic ingredient, this molecule is produced in controlled laboratory settings, reducing environmental impact compared to some natural extracts. Its synthetic nature ensures consistent quality and reduces reliance on natural resources. However, the energy and chemicals used in its production should be considered in sustainability assessments.
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Ingredient Data Sheet
CAS 820975-49-3Physical Properties
| Molecular Weight | 282.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.6🔬 PubChem |
| Boiling Point | 314 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0001 mmHg @ 25°C📊 OPERA |
| Flash Point | 140.6 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.157💻 Calculated |
| SMILES | CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 10.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheralkene💻 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: DTXSID40889210
Physical Properties
| Molecular Weight | 282.424 g/mol🔬 EPA CompTox |
| Density | 0.905 g/cm^3📊 OPERA |
| Boiling Point | 311.282 °C📊 OPERA |
| Melting Point | 3.576 °C📊 OPERA |
| Flash Point | 123.712 °C📊 OPERA |
| Refractive Index | 1.456 Dimensionless📊 OPERA |
| Molar Volume | 301.005 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.31 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.31 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.31 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.8 Log10 unitless📊 OPERA |
| Water Solubility | 0.01 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 30.084 dyn/cm📊 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 | 81.865 cm^3/mol📊 OPERA |
| Polarizability | 32.454 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.
