3-Hexenyl 2-methylbutanoate (CAS 10094-41-4) — Green Top Note Fragrance Ingredient
3-Hexenyl 2-methylbutanoate
CAS 10094-41-4
What Is 3-Hexenyl 2-methylbutanoate?
3-Hexenyl 2-methylbutanoate is a synthetic ester used in perfumery to replicate fresh, green notes reminiscent of cut grass and unripe fruits. Commonly found in modern floral and citrus fragrances, it provides a naturalistic ‘outdoors’ quality. This ingredient matters because it allows perfumers to create hyper-realistic green accords without relying on natural extracts that may vary in quality or sustainability.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexenyl 2-methylbutanoate Smell Like?
A vibrant burst of freshly mowed lawn with the juicy tartness of green apples. Opens with a sharp, slightly metallic greenness that quickly softens into a dewy vegetative heart. The dry-down reveals a subtle fruity undertone – imagine the white pith of a grapefruit peel. Exceptionally diffusive in the first hour before settling into a skin-hugging green whisper.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to craft the illusion of crushed green stems in the Nile garden accord, enhancing the mango note with vegetal crispness.
Provides the signature ‘dew on clover leaves’ effect that distinguishes this fougère’s opening from more conventional lavender-based compositions.
2D Molecular Structure
SMILES: CCC=CCCOC(=O)C(C)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
A branched-chain ester formed from 3-hexenol (leaf alcohol) and 2-methylbutanoic acid. The cis-3-hexenyl variant is particularly prized for its superior green character. Industrially produced via acid-catalyzed esterification, often using molecular sieves to drive the equilibrium. The Z-isomer occurs naturally in trace amounts in mint and tea leaf volatiles.
Physical & Chemical Properties
| Boiling Point | ~198 °C (estimated) |
|---|---|
| Density | ~0.87 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green note modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Use with citrus top notes to prevent excessive sharpness in the green character.
Alternatives & Comparisons
When a greener, less fruity profile is desired. More diffusive but shorter-lived than the methylbutanoate ester.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under IFRA standards.
EU Allergen Declaration
Not listed in EU allergen regulation (EC) No 1223/2009.
RIFM Assessment
RIFM assessment concluded safe use at current industry levels.
Sustainability
Synthetic production avoids agricultural land use and seasonal variability. The precursor 3-hexenol can be derived from renewable sources via fermentation pathways. No known ecological toxicity concerns at fragrance use levels.
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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: DTXSID50860656
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.882 g/cm^3📊 OPERA |
| Boiling Point | 224.274 °C📊 OPERA |
| Melting Point | -53.378 °C📊 OPERA |
| Flash Point | 82.831 °C📊 OPERA |
| Refractive Index | 1.441 Dimensionless📊 OPERA |
| Molar Volume | 207.583 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.748 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.748 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.748 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.5 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.081 mmHg📊 OPERA |
| Viscosity | 1.735 cP📊 OPERA |
| Surface Tension | 27.015 dyn/cm📊 OPERA |
| Thermal Conductivity | 134.586 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.802 cm^3/mol📊 OPERA |
| Polarizability | 21.725 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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