Hexyl phenylacetate (CAS 5421-17-0) — Floral Middle Note Fragrance Ingredient
Hexyl phenylacetate
CAS 5421-17-0
What Is Hexyl phenylacetate?
Hexyl phenylacetate is a synthetic fragrance ingredient commonly found in perfumes and personal care products. It contributes a sweet, floral, and slightly fruity aroma that enhances various fragrance compositions. This ester is valued for its ability to add depth and longevity to scents, making it a versatile tool for perfumers. Its balanced profile allows it to blend seamlessly with both floral and fruity accords.
Safety Profile
GENERALLY SAFEWhat Does Hexyl phenylacetate Smell Like?
Hexyl phenylacetate opens with a bright, sweet floral character reminiscent of jasmine and gardenia, underscored by a subtle fruity nuance akin to ripe pear. As it evolves, the heart reveals a honeyed, slightly powdery facet that adds sophistication. The dry-down is soft and persistent, leaving a delicate floral-musk trail. Its balanced profile makes it a versatile blender, enhancing both floral bouquets and fruity compositions without overpowering.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the floral bouquet, adding a sweet, honeyed depth to the iconic jasmine-rose heart.
Contributes to the luminous floralcy, bridging the fruity top notes with the rich floral heart.
Amplifies the white floral accord, adding a creamy, slightly powdery texture to the tuberose-jasmine blend.
Used to soften the violet leaf sharpness, introducing a sweet, floral-fruity harmony.
Adds a floral sweetness to contrast the dark coffee-vanilla base, creating olfactory tension.
2D Molecular Structure
SMILES: CCCCCCOC(=O)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Hexyl phenylacetate is an ester formed by the condensation of hexanol and phenylacetic acid. It belongs to the class of aromatic esters, known for their sweet, floral odors. Industrially, it is synthesized via acid-catalyzed esterification, often using sulfuric acid as a catalyst. The reaction typically proceeds under reflux conditions to drive the equilibrium toward ester formation. No chirality is present in this molecule, simplifying its synthesis and quality control.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
| Refractive Index | Not available |
| Solubility | Slightly soluble in water, soluble in alcohol and oils |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Floral modifier and blender |
| Personal Care | 0.5-3% | Up to 5% | Adds floral sweetness to lotions and soaps |
| Home Fragrance | 0.1-2% | Up to 3% | Used in diffusers for floral depth |
| Functional Products | 0.05-1% | Up to 2% | Masking agent with pleasant floral character |
Classic Accords
Tip: Use to round off harsh floral notes and add natural sweetness to fruity-floral blends.
Alternatives & Comparisons
More intense floral-honey character with better fixation, suitable for heavier oriental compositions.
Richer, rosier profile with enhanced tenacity, ideal for floral-chypre bases.
Brighter, more sparkling floral with jasmine-like top notes, useful in modern floral accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Listed on the IFRA Transparency List with no usage limits specified.
RIFM Assessment
RIFM has evaluated phenylacetate esters as a class; no specific safety concerns identified for hexyl phenylacetate at current usage levels.
Sustainability
As a synthetic material, hexyl phenylacetate offers consistent quality and reduces pressure on natural resources. The production process is well-established in the chemical industry with good atom economy. Being petroleum-derived, its environmental impact depends on responsible sourcing of feedstocks and energy-efficient manufacturing processes. Biodegradation studies suggest moderate environmental persistence.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
- IFRA Transparency List (2023). International Fragrance Association. IFRA Official
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing. Industry Reference
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID1063859
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 0.984 g/cm^3📊 OPERA |
| Boiling Point | 281.191 °C📊 OPERA |
| Melting Point | 21.639 °C📊 OPERA |
| Flash Point | 117.017 °C📊 OPERA |
| Refractive Index | 1.493 Dimensionless📊 OPERA |
| Molar Volume | 224.773 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.213 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.213 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.213 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.42 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.005 mmHg📊 OPERA |
| Viscosity | 5.9 cP📊 OPERA |
| Surface Tension | 34.384 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.583 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 | 7 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 65.374 cm^3/mol📊 OPERA |
| Polarizability | 25.916 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.
