Phenethyl hexanoate (CAS 6290-37-5) — Sweet Top-Heart Note Fragrance Ingredient
Phenethyl hexanoate
CAS 6290-37-5
What Is Phenethyl hexanoate?
Phenethyl hexanoate is a synthetic fragrance ingredient commonly found in perfumes and scented products. It contributes a fruity, floral aroma with a hint of rose-like sweetness. This ester is valued for its ability to enhance floral bouquets and add a juicy, fresh quality to fragrances without being overpowering.
Safety Profile
GENERALLY SAFEWhat Does Phenethyl hexanoate Smell Like?
Phenethyl hexanoate opens with a burst of ripe pear and apple peel, like biting into a just-picked Bartlett pear. Within minutes, it reveals a delicate rosewater heart with a whisper of honeydew melon. The dry-down is surprisingly persistent for an ester, leaving a clean musky-woody trail reminiscent of sun-warmed rose petals on a wooden bench. Its medium volatility makes it an excellent bridge between top and heart notes in floral-fruity compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a fruity-floral bridge between the grapefruit top and jasmine heart, adding a dewy freshness that prevents the white florals from becoming heavy.
Provides the juicy pear accent that lifts the iris-patchouli base, creating the signature ‘gourmand floral’ effect.
2D Molecular Structure
SMILES: CCCCCC(=O)OCCC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Phenethyl hexanoate is an ester formed by the condensation of phenethyl alcohol and hexanoic acid. Industrially produced via acid-catalyzed esterification, it’s part of the important class of fruit ester fragrance materials. The molecule lacks chiral centers, making stereochemistry irrelevant for its olfactory properties. Its relatively simple structure (C14H20O2) contributes to excellent stability in alkaline formulations compared to more complex floral compounds.
Physical & Chemical Properties
| Boiling Point | ~250 °C (estimated) |
|---|---|
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | 0.5-8% | Floral-fruity modifier |
| Body Care | 0.2-1% | 0.1-2% | Adds freshness to floral bases |
Classic Accords
Tip: Use with ionones to create sophisticated fruity-floral effects without juvenile candy-like sweetness.
Alternatives & Comparisons
For brighter, more volatile fruity effects with green apple facets rather than pear-like juiciness.
When a longer-lasting floral-green effect is needed, though less fruity than phenethyl hexanoate.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards (as of 49th Amendment).
RIFM Assessment
RIFM assessment confirms safe use at current industry levels with adequate margins of safety.
Sustainability
As a purely synthetic material, phenethyl hexanoate has minimal environmental impact from sourcing. Production from petrochemical precursors follows standard esterification processes with good atom economy. Its efficiency in formulations (low usage levels needed) makes it relatively sustainable compared to some natural extracts requiring large agricultural inputs.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 6290-37-5Physical Properties
| Molecular Weight | 220.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.2🔬 PubChem |
| Boiling Point | 276 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0017 mmHg @ 25°C📊 OPERA |
| Flash Point | 113.2 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -1.062💻 Calculated |
| SMILES | CCCCCC(=O)OCCC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruityhoneyrosewaxywoody• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Fruity-green, rosy, fresh-Pineapple-like, Banana-like odor type of good tenacity.”📖 Arctander | |
| Phenethyl hexanoate has a fresh, fruity green odor reminiscent of pineapple and a pleasant taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “In concentrations below 10 ppm, the taste is It is used in flavor compositions as modifier in Banana, Pineapple, Strawberry, Peach and other imitation flavors. The concentration is usually about 2 to 8 ppm in the finished product, but the title ester is not included in the American G.R.A.S. list and”📖 Arctander |
Regulatory Status
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 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: DTXSID5047584
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 0.975 g/cm^3🔬 EPA CTX |
| Boiling Point | 283.924 °C📊 OPERA |
| Melting Point | 19.265 °C📊 OPERA |
| Flash Point | 117.12 °C📊 OPERA |
| Refractive Index | 1.493 Dimensionless📊 OPERA |
| Molar Volume | 224.773 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.125 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.125 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.125 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 | 0.002 mmHg🔬 EPA CTX |
| Viscosity | 7.16 cP📊 OPERA |
| Surface Tension | 34.408 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.613 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.
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