Methyl 3-hexenoate (CAS 2396-78-3) — Green Top Note Fragrance Ingredient
Methyl 3-hexenoate
CAS 2396-78-3
What Is Methyl 3-hexenoate?
Methyl 3-hexenoate is a fruity ester used to create fresh, green apple-like notes in fragrances. It’s commonly found in body sprays, fruity perfumes, and cleaning products. This synthetic molecule helps replicate natural fruitiness without sourcing from agricultural products. Its versatility makes it popular for modern, fresh scent profiles.
Safety Profile
GENERALLY SAFEWhat Does Methyl 3-hexenoate Smell Like?
A burst of unripe green apples with a juicy, slightly tart edge. The opening is intensely fresh – imagine biting into a just-picked Granny Smith. As it evolves, a softer pear-like sweetness emerges, balanced by a subtle leafy greenness. The drydown reveals a clean, slightly waxy fruitiness reminiscent of apple skins left in sunlight.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the dominant top note to create their photorealistic green apple accord, comprising 12% of the fragrance formula.
Provides the crisp fruity lift in this affordable green floral, blending with violet leaf and pear notes.
2D Molecular Structure
SMILES: CCC=CCC(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
An ester formed from 3-hexenoic acid and methanol. Commonly produced via esterification of the corresponding acid or through petrochemical routes. The double bond at position 3 creates the characteristic green-fruity odor profile. The trans isomer typically has a sharper, greener character compared to the cis form.
Physical & Chemical Properties
| Molecular Weight | 128.17 g/mol |
|---|---|
| Boiling Point | ~170-175°C (estimated) |
| Density | ~0.89 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Body Sprays | 5-12% | Up to 15% | Provides immediate fruity impact |
| Fine Fragrance | 1-3% | 0.5-5% | Used as top note modifier |
Classic Accords
Tip: Combine with allyl amyl glycolate for enhanced juiciness or with stemone for greener effects.
Alternatives & Comparisons
More pear-like character, slightly sweeter with less greenness.
Longer-lasting with richer fruity character, though less fresh.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards.
RIFM Assessment
Recognized as safe for current usage levels in fragrance applications.
Sustainability
Synthetic production avoids agricultural land use. Typical petrochemical sourcing has standard environmental impacts of ester production. Biotechnological routes from renewable resources are under development.
Explore Methyl 3-hexenoate
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
- PubChem Methyl 3-hexenoate CID 5352586
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID7062376
Physical Properties
| Molecular Weight | 128.171 g/mol🔬 EPA CompTox |
| Density | 0.917 g/cm^3🔬 EPA CTX |
| Boiling Point | 168.5 °C🔬 EPA CTX |
| Melting Point | -47.165 °C📊 OPERA |
| Flash Point | 51.237 °C📊 OPERA |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 141.18 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.092 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.092 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.092 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.76 Log10 unitless📊 OPERA |
| Water Solubility | 0.031 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 4.2 mmHg📊 OPERA |
| Viscosity | 0.75 cP📊 OPERA |
| Surface Tension | 26.31 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.61 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 36.312 cm^3/mol📊 OPERA |
| Polarizability | 14.395 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.
