n-Hexyl 2-butenoate (CAS 19089-92-0) — Sweet Top Note Fragrance Ingredient
n-Hexyl 2-butenoate
CAS 19089-92-0
What Is n-Hexyl 2-butenoate?
n-Hexyl 2-butenoate is a synthetic fragrance ingredient used to add fruity, green nuances to perfumes and personal care products. You’ll encounter it in body sprays, shampoos, and some fresh floral fragrances. This ester matters because it provides a cost-effective alternative to natural fruit esters, offering stability and consistent performance in formulations where natural extracts might degrade or vary.
Safety Profile
GENERALLY SAFEWhat Does n-Hexyl 2-butenoate Smell Like?
n-Hexyl 2-butenoate bursts with a crisp, unripe fruit character reminiscent of green apples and freshly cut pears. The opening has a slightly tart, almost rhubarb-like edge that quickly mellows into a rounded fruity heart. As it dries down, it reveals subtle green undertones like the stem of a just-picked strawberry. The overall effect is fresh and juicy without being cloying, making it ideal for modern fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the crisp top notes, contributing a dewy freshness that complements the citrus and tea accord without overpowering the delicate balance.
Provides subtle fruity lift to the famous citrus opening, adding dimension to the bergamot while maintaining the fragrance’s airy, Mediterranean character.
2D Molecular Structure
SMILES: CCCCCCOC(=O)C=CC
Chemistry, Properties & Perfumer Guide
The Chemistry
n-Hexyl 2-butenoate belongs to the ester class, synthesized through Fischer esterification of 2-butenoic acid with hexanol. The resulting molecule features a six-carbon chain esterified to a crotonate group, giving it both fruity and green olfactory characteristics. Its volatility profile makes it particularly useful as a top note modifier in fragrance compositions.
Physical & Chemical Properties
| Boiling Point | Approx. 180-190 °C (estimated) |
|---|---|
| Density | Approx. 0.87 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as fruity top note enhancer |
| Functional Fragrance | 0.1-1% | Up to 3% | Adds freshness to shampoos and soaps |
Classic Accords
Tip: Use in citrus bases to add naturalistic fruity depth without compromising freshness.
Alternatives & Comparisons
More straightforward fruity character (pear-like) without the green nuances, useful when a cleaner fruit effect is desired.
Shorter ester version with sharper green-fruity character, suitable for more diffusive top notes.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions
RIFM Assessment
Not currently evaluated by RIFM but structurally similar esters show low concern profiles.
Sustainability
As a synthetic material, n-Hexyl 2-butenoate offers consistent quality without agricultural variability. Production typically uses petrochemical feedstocks, though bio-based routes from fermentation-derived acids are being explored to improve sustainability profiles.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID5066455
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.911 g/cm^3📊 OPERA |
| Boiling Point | 214.5 °C🔬 EPA CTX |
| Melting Point | -21.979 °C📊 OPERA |
| Flash Point | 89.646 °C📊 OPERA |
| Refractive Index | 1.44 Dimensionless📊 OPERA |
| Molar Volume | 190.7 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.644 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.644 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.644 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.06 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.108 mmHg📊 OPERA |
| Surface Tension | 28.112 dyn/cm📊 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.21 cm^3/mol📊 OPERA |
| Polarizability | 19.905 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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