Allyl cyclohexaneacetate (CAS 4728-82-9) — Floral Top to middle Note Fragrance Ingredient
Allyl cyclohexaneacetate
CAS 4728-82-9
What Is Allyl cyclohexaneacetate?
Allyl cyclohexaneacetate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes a fruity, floral character often found in modern floral and fruity fragrances. This ester compound matters because it adds a fresh, slightly green top note that blends well with citrus and floral accords, helping create contemporary scent profiles.
Safety Profile
GENERALLY SAFEWhat Does Allyl cyclohexaneacetate Smell Like?
Allyl cyclohexaneacetate opens with a crisp, fruity-green character reminiscent of unripe apples and fresh cut stems. The initial sharpness mellows into a soft floralcy with hints of lily-of-the-valley and pear skin. As it dries down, a subtle woody undertone emerges, leaving a clean, slightly sweet trail. The overall effect is like walking through an orchard just after rain – dewy, green, and alive with nascent fruitiness.
2D Molecular Structure
SMILES: C=CCOC(=O)CC1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl cyclohexaneacetate is an ester formed by the condensation of cyclohexaneacetic acid with allyl alcohol. As a synthetic material, it’s produced through acid-catalyzed esterification reactions. The allyl group contributes reactivity while the cyclohexyl moiety provides stability. This combination creates a molecule with moderate volatility and good tenacity for a top-to-mid note material.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Strength | Medium |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fresh floral modifier |
| Soap | 0.1-0.5% | Up to 1% | Adds fruity lift |
Classic Accords
Tip: Use with citrus oils to brighten green floral compositions.
Alternatives & Comparisons
More intense green-fruity character with stronger diffusion, suitable when a more pronounced effect is desired.
Simpler fruity ester with less floralcy, useful when a cleaner fruit note is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to allyl cyclohexaneacetate.
RIFM Assessment
Not currently evaluated by RIFM.
Sustainability
As a synthetic material, allyl cyclohexaneacetate has minimal environmental impact from sourcing. Production typically uses petrochemical feedstocks, though bio-based routes may be possible. Its efficient odor impact means relatively small quantities are needed in formulations.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 4728-82-9Physical Properties
| Molecular Weight | 182.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 60 °C🔬 EPA CompTox |
| Flash Point | 98.8 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.398💻 Calculated |
| SMILES | C=CCOC(=O)CC1CCCCC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitysweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “alcohol with Cyclohexaneacetic acid under Pronounced “mixed-fruit y“ odor, sweet, azeotropic conditions.”📖 Arctander | |
| A liquid with an intense, sweet, long-lasting fruital (pineapple, peach, apricot) aroma. It is used as a flavor enhancer, flavoring agent and adjuvant.📖 Fenaroli | |
Regulatory Status
| IOFI Classification | Artificial📖 Fenaroli |
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: DTXSID9063580
Physical Properties
| Molecular Weight | 182.263 g/mol🔬 EPA CompTox |
| Density | 0.953 g/cm^3📊 OPERA |
| Boiling Point | 234.238 °C📊 OPERA |
| Melting Point | -9.486 °C📊 OPERA |
| Flash Point | 98.875 °C🔬 EPA CTX |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 192.122 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.698 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.698 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.698 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.8 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.037 mmHg📊 OPERA |
| Viscosity | 4.191 cP📊 OPERA |
| Surface Tension | 31.534 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.543 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 52.396 cm^3/mol📊 OPERA |
| Polarizability | 20.771 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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