Allyl cyclohexanepropionate (CAS 2705-87-5) — Sweet Top to Middle Note Fragrance Ingredient
Allyl cyclohexanepropionate
CAS 2705-87-5
What Is Allyl cyclohexanepropionate?
Allyl cyclohexanepropionate is a synthetic fragrance ingredient used in perfumes, soaps, and air fresheners. It adds a fruity, pineapple-like aroma with floral undertones. This ester is valued for its ability to blend well with other ingredients, creating tropical and exotic scent profiles in various consumer products.
Safety Profile
USE WITH AWARENESSWhat Does Allyl cyclohexanepropionate Smell Like?
Allyl cyclohexanepropionate opens with a bright, juicy pineapple note that quickly settles into a sweet, tropical fruit basket. The heart reveals subtle floral hints of jasmine and lily, while the dry-down leaves a soft, musky trace with a hint of vanilla. Its evolution is linear but persistent, making it excellent for fruity-floral compositions. The scent is reminiscent of sun-ripened fruits with a creamy, almost coconut-like undertone that lingers on the skin.
2D Molecular Structure
SMILES: C=CCOC(=O)CCC1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl cyclohexanepropionate is a synthetic ester formed through the reaction of allyl alcohol with cyclohexanepropionic acid. It belongs to the class of cyclohexane derivatives, known for their fruity and floral odor profiles. The compound is typically produced via esterification under acidic conditions, with the allyl group contributing to its characteristic pineapple-like aroma. Its molecular structure features a cyclohexane ring attached to a propionate ester, which gives it both volatility and tenacity in fragrance applications.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds tropical fruit character |
| Soap | 0.5-2% | Up to 3% | Stable in alkaline formulations |
| Candles | 2-4% | Up to 6% | Good throw in wax matrices |
Classic Accords
Tip: Use with citrus top notes to enhance fruity character without overpowering.
Alternatives & Comparisons
More intense pineapple note but less floral, suitable for candied fruit accords.
Similar profile but less aggressive, better for delicate floral compositions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
GHS Classification
RIFM Assessment
RIFM has evaluated this material as safe for use in current practices.
Sustainability
As a synthetic material, allyl cyclohexanepropionate is produced from petrochemical feedstocks. Its environmental impact is primarily from manufacturing energy use. Being synthetic eliminates concerns about agricultural sourcing, but responsible disposal of production byproducts is important. The material is not known to bioaccumulate.
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Physicochemical Properties
DTXSID: DTXSID8044755
Physical Properties
| Molecular Weight | 196.29 g/mol🔬 EPA CompTox |
| Density | 0.949 g/cm^3🔬 EPA CTX |
| Boiling Point | 266.3 °C🔬 EPA CTX |
| Melting Point | -15.795 °C📊 OPERA |
| Flash Point | 107.867 °C🔬 EPA CTX |
| Refractive Index | 1.459 Dimensionless📊 OPERA |
| Molar Volume | 208.629 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 9529.64 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.107 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.107 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.08 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.029 mmHg🔬 EPA CTX |
| Viscosity | 3.73 cP📊 OPERA |
| Surface Tension | 31.786 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.316 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 57.029 cm^3/mol📊 OPERA |
| Polarizability | 22.608 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.
