Hex-2-enyl acetate (isomer unspecified) (CAS 10094-40-3) — Green Top Note Fragrance Ingredient
Hex-2-enyl acetate (isomer unspecified)
CAS 10094-40-3
What Is Hex-2-enyl acetate (isomer unspecified)?
Hex-2-enyl acetate is a synthetic fragrance molecule that smells like fresh, green apples with a hint of pear. You’ll find it in fruity perfumes, body care products, and some food flavorings. This ingredient matters because it adds a crisp, natural fruitiness without being overly sweet, making it popular in modern fresh fragrances.
Safety Profile
GENERALLY SAFEWhat Does Hex-2-enyl acetate (isomer unspecified) Smell Like?
Hex-2-enyl acetate bursts with an intense, juicy green apple peel aroma that’s almost photorealistic in its freshness. The top note has a slightly alcoholic, solvent-like edge that quickly gives way to a rounded fruity heart reminiscent of just-ripe pears. As it dries down, it reveals a subtle green stemminess and a clean, watery quality that prevents cloying sweetness. The dryout is surprisingly persistent for a light ester, leaving a delicate fruity trace that blends beautifully with citrus and floral notes.
2D Molecular Structure
SMILES: CCCC=CCOC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Hex-2-enyl acetate is an unsaturated ester formed by the reaction of hex-2-en-1-ol with acetic acid. The unspecified isomer reference typically indicates a mix of cis and trans forms, which differ slightly in their olfactory profiles. Industrially, it’s produced through acid-catalyzed esterification or by enzymatic methods for higher purity. The double bond at position 2 contributes to its fresh, green character by increasing molecular rigidity compared to saturated analogs like hexyl acetate.
Physical & Chemical Properties
| Boiling Point | ~170-180 °C (estimated) |
|---|---|
| Molecular Weight | 142.20 g/mol |
| Solubility | Slightly soluble in water, miscible with alcohols |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds fruity top notes |
| Body Care | 0.1-0.5% | Up to 1% | Fresh shower gel effects |
| Functional Products | 0.01-0.1% | Up to 0.3% | Masking agent |
Classic Accords
Tip: Stabilize in ethanol before adding to water-based systems to prevent hydrolysis.
Alternatives & Comparisons
Less green, more banana-like fruity character with better stability in alkaline systems.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply (as of 51st Amendment).
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels with no sensitization concerns.
Sustainability
As a purely synthetic material, hex-2-enyl acetate has minimal environmental impact from sourcing. Production typically uses petrochemical feedstocks, but some manufacturers are exploring bio-based routes using fermentation-derived hexenol. The ester’s relatively low usage levels across industries make its lifecycle carbon footprint negligible compared to high-volume ingredients.
Explore Hex-2-enyl acetate (isomer unspecified)
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Perfumer’s Notes
MW: 142.20
LogP: 2
Physicochemical Properties
DTXSID: DTXSID90862972
Physical Properties
| Molecular Weight | 142.198 g/mol🔬 EPA CompTox |
| Density | 0.909 g/cm^3📊 OPERA |
| Boiling Point | 166.07 °C📊 OPERA |
| Melting Point | -58.533 °C📊 OPERA |
| Flash Point | 59.497 °C📊 OPERA |
| Refractive Index | 1.433 Dimensionless📊 OPERA |
| Molar Volume | 157.686 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.408 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.408 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.408 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.5 Log10 unitless📊 OPERA |
| Water Solubility | 0.013 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.364 mmHg📊 OPERA |
| Viscosity | 1.023 cP📊 OPERA |
| Surface Tension | 26.727 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.622 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 | 40.944 cm^3/mol📊 OPERA |
| Polarizability | 16.232 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.
