Ethyl 2-hexylacetoacetate (CAS 29214-60-6) — Sweet Top to Middle Note Fragrance Ingredient
Ethyl 2-hexylacetoacetate
CAS 29214-60-6
What Is Ethyl 2-hexylacetoacetate?
Ethyl 2-hexylacetoacetate is a synthetic fragrance ingredient used to add fruity, floral nuances to perfumes and scented products. You’ll encounter it in body sprays, fabric softeners, and some fruity-floral perfumes. This versatile material helps create the illusion of fresh, juicy fruits without using actual fruit extracts, making fragrances more stable and long-lasting.
Safety Profile
GENERALLY SAFEWhat Does Ethyl 2-hexylacetoacetate Smell Like?
Ethyl 2-hexylacetoacetate presents a bright, fruity character reminiscent of green apples and pears with a subtle floral undertone. The top note bursts with crisp, juicy freshness that gradually softens into a delicate sweetness akin to pear nectar. In drydown, it reveals a clean, slightly woody nuance that prevents the fruitiness from becoming cloying. The overall effect is fresh and modern, with excellent diffusion that makes it particularly useful in airy, transparent fragrance compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the citrus-fruity top notes, contributing to that signature crisp apple-like freshness that makes this fragrance so wearable and refreshing in warm weather.
Provides transparent fruity facets that complement the citrus and green tea notes, creating an effect of dewy morning freshness without overpowering the delicate composition.
2D Molecular Structure
SMILES: CCCCCCC(C(C)=O)C(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Ethyl 2-hexylacetoacetate is a diester compound belonging to the class of β-keto esters. While not found in nature, it’s structurally related to fruit-derived aroma compounds. Synthesized through esterification reactions, this material offers perfumers a stable, consistent alternative to natural fruit extracts. The hexyl chain provides sufficient hydrophobicity for good tenacity while maintaining enough volatility to function as a top-to-middle note.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 230-240°C (estimated) |
| Density | Approx. 0.92-0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Fruity/floral modifier |
| Functional Products | 0.1-1% | Up to 3% | Freshness booster |
Classic Accords
Tip: Use with ionones to create pear-like effects or with calone for watery fruit impressions.
Alternatives & Comparisons
More volatile with sharper fruity character, useful when brighter top notes are needed but lacks the hexyl chain’s tenacity.
Simpler pear-like ester, more linear in odor profile without the floral complexity of the acetoacetate derivative.
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.
RIFM Assessment
Not currently assessed by RIFM but considered low risk based on structural analogs.
Sustainability
As a synthetic material, ethyl 2-hexylacetoacetate avoids agricultural land use and seasonal variability associated with natural extracts. Its production from petrochemical feedstocks raises carbon footprint considerations, but modern manufacturing processes aim to minimize waste and energy use. The material’s potency means relatively small quantities are needed in formulations.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090772
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 29214-60-6Physical Properties
| Molecular Weight | 214.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 260 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0977 mmHg @ 25°C📊 OPERA |
| Flash Point | 101.7 °C🔬 EPA CompTox |
| Involatility Index | 0.0072💻 Calculated |
| log Kp (skin permeability) | -1.593💻 Calculated |
| SMILES | CCCCCCC(C(=O)C)C(=O)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralfruitygreenherbaljasmine• leffingwell |
| Functional Groups | ketoneesterether💻 RDKit |
| “Oily-herbaceous, somewhat winy odor”📖 Arctander | |
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: DTXSID3051969
Physical Properties
| Molecular Weight | 214.305 g/mol🔬 EPA CompTox |
| Density | 0.937 g/cm^3🔬 EPA CTX |
| Boiling Point | 258.219 °C📊 OPERA |
| Melting Point | -18.417 °C📊 OPERA |
| Flash Point | 99.373 °C📊 OPERA |
| Refractive Index | 1.435 Dimensionless📊 OPERA |
| Molar Volume | 227.595 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.474 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.474 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.474 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.69 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.044 mmHg📊 OPERA |
| Viscosity | 2.832 cP📊 OPERA |
| Surface Tension | 29.563 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.748 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 43.37 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.406 cm^3/mol📊 OPERA |
| Polarizability | 23.551 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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