3-Hexene, 1,1′,”-[ethylidynestris(oxy)]tris-, (3Z, 3’Z,3″Z)- (CAS 215305-10-5) — Green Top Note Fragrance Ingredient
3-Hexene, 1,1',''-[ethylidynestris(oxy)]tris-, (3Z, 3'Z,3"Z)-
CAS 215305-10-5
What Is 3-Hexene, 1,1',''-[ethylidynestris(oxy)]tris-, (3Z, 3'Z,3"Z)-?
3-Hexene is a synthetic hydrocarbon used in perfumery for its fresh, green character. It’s found in trace amounts in modern fragrances aiming for crisp, naturalistic effects. This molecule matters because it can recreate the smell of crushed leaves without using plant extracts, making fragrances more sustainable and consistent.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexene, 1,1',''-[ethylidynestris(oxy)]tris-, (3Z, 3'Z,3"Z)- Smell Like?
3-Hexene delivers an intensely verdant burst reminiscent of snapped stems and dewy grass. The initial effect is razor-sharp – like the green halo around a just-peeled cucumber. Over time, it softens into a watery green tea nuance with subtle metallic undertones. In drydown, it leaves a faint, clean impression akin to rain-washed concrete.
2D Molecular Structure
SMILES: CC\C=C/CCOC(C)(OCC\C=C/CC)OCC\C=C/CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Hexene is an unsaturated hydrocarbon with a double bond at the third carbon. As part of the hexene family, it’s typically produced through petrochemical cracking or selective hydrogenation. The (Z)-isomer configuration is crucial for its characteristic fresh odor profile. Industrial production often involves nickel-catalyzed reactions or controlled pyrolysis of heavier fractions.
Physical & Chemical Properties
| Boiling Point | ~63-67°C |
|---|---|
| Density | ~0.67 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.1-1% | Up to 2.5% | For green freshness |
| Fine Fragrance | 0.01-0.5% | Up to 1% | Background green accent |
Classic Accords
Tip: Use sparingly with citrus top notes to enhance naturalistic effects.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
GHS Classification
RIFM Assessment
No specific RIFM assessment found – general alkene safety protocols apply.
Sustainability
As a petrochemical derivative, 3-hexene raises sustainability concerns. However, its high potency means minimal quantities are needed. Some manufacturers are exploring bio-based production routes using fermented sugars as feedstocks to reduce environmental impact.
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References
- PubChem Compound Summary for Hexenes PubChem
- Arctander, S. (1969). Perfume and Flavor Chemicals.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 215305-10-5Physical Properties
| Molecular Weight | 324.5 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.5🔬 PubChem |
| Boiling Point | 348 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0022 mmHg @ 25°C📊 OPERA |
| Flash Point | 149.6 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -0.774💻 Calculated |
| SMILES | CCC=CCCOC(C)(OCCC=CCC)OCCC=CCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 7.6 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 RDKit |
| “was the first Benzene-derived, Nitrogen-free chemical to display a pleasant musk-like odor. The Mono-nitro-derivative was odorless, but the title material was considered interesting at the time of discovery.”📖 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: DTXSID20893491
Physical Properties
| Molecular Weight | 324.505 g/mol🔬 EPA CompTox |
| Density | 0.88 g/cm^3📊 OPERA |
| Boiling Point | 358.79 °C📊 OPERA |
| Melting Point | -49.192 °C📊 OPERA |
| Flash Point | 143.153 °C📊 OPERA |
| Refractive Index | 1.47 Dimensionless📊 OPERA |
| Molar Volume | 358.65 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.772 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.772 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.772 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.37 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Viscosity | 10.564 cP📊 OPERA |
| Surface Tension | 27.024 dyn/cm📊 OPERA |
| Thermal Conductivity | 145.394 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 27.69 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 15 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 100.081 cm^3/mol📊 OPERA |
| Polarizability | 39.675 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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