3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)- (CAS 888744-18-1) — Green Top Note Fragrance Ingredient
3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)-
CAS 888744-18-1
What Is 3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)-?
3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)- is a synthetic fragrance ingredient used in modern perfumery to create fresh, green top notes. It’s found in air fresheners, body sprays, and some aquatic-themed fragrances. This molecule matters because it can replicate crisp, natural green odors without relying on plant extracts, offering consistency and sustainability benefits.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)- Smell Like?
This molecule delivers a sharp, cutting greenness reminiscent of freshly snapped stems or crushed galbanum pods. The initial burst carries metallic undertones that quickly soften into a watery, slightly fruity character. Unlike heavier green notes, it lacks the earthy depth of oakmoss or vetiver, behaving more like a green ‘sparkle’ that dissipates cleanly within an hour.
2D Molecular Structure
SMILES: CC\C=C/CCOCC=CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Hexene, 1-(2-buten-1-yloxy)-, (3Z)- is an unsaturated ether with a molecular weight of 142.23 g/mol. The Z-configuration of the double bond contributes to its distinctive green character. Industrially synthesized through etherification reactions, this molecule belongs to a class of synthetic green notes developed as alternatives to restricted materials like stemone.
Physical & Chemical Properties
| Molecular Weight | 142.23 g/mol |
|---|
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Provides fresh opening |
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used sparingly for lift |
Classic Accords
Tip: Use with citrus notes to prevent harshness in the top note.
Alternatives & Comparisons
Natural green note with more body and longevity, but less metallic sharpness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
No RIFM safety assessment available as of 2023.
Sustainability
As a synthetic molecule, this material avoids agricultural land use and seasonal variability. However, its petroleum-derived synthesis carries a higher carbon footprint than some biobased alternatives. Future green chemistry routes may improve sustainability.
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References
- PubChem Compound Summary for similar structures PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 888744-18-1Physical Properties
| Molecular Weight | 154.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 197 °C🔬 EPA CompTox |
| Vapor Pressure | 0.9772 mmHg @ 25°C📊 OPERA |
| Flash Point | 58.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0848💻 Calculated |
| log Kp (skin permeability) | -1.724💻 Calculated |
| SMILES | CCC=CCCOCC=CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 RDKit |
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: DTXSID30889229
Physical Properties
| Molecular Weight | 154.253 g/mol🔬 EPA CompTox |
| Density | 0.839 g/cm^3📊 OPERA |
| Boiling Point | 196.167 °C📊 OPERA |
| Melting Point | -59.646 °C📊 OPERA |
| Flash Point | 61.974 °C📊 OPERA |
| Refractive Index | 1.449 Dimensionless📊 OPERA |
| Molar Volume | 187.195 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.105 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.105 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.105 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.83 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.517 mmHg📊 OPERA |
| Viscosity | 1.208 cP📊 OPERA |
| Surface Tension | 25.097 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.915 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.238 cm^3/mol📊 OPERA |
| Polarizability | 19.916 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.
