cis-3-Hexenyl oxyacetaldehyde (CAS 68133-72-2) — Green Top Note Fragrance Ingredient
cis-3-Hexenyl oxyacetaldehyde
CAS 68133-72-2
What Is cis-3-Hexenyl oxyacetaldehyde?
cis-3-Hexenyl oxyacetaldehyde is a synthetic fragrance ingredient that mimics the fresh, green scent of crushed leaves. It’s commonly found in perfumes, body care products, and air fresheners. This molecule matters because it provides a naturalistic green note without relying on plant extracts, making fragrances more consistent and sustainable.
Safety Profile
GENERALLY SAFEWhat Does cis-3-Hexenyl oxyacetaldehyde Smell Like?
A burst of freshly cut grass and dewy vegetation with an underlying crispness like cucumber skin. Opens with sharp chlorophyll vibrancy that softens into watery green tea nuances. The dry-down reveals a faintly floral steminess reminiscent of snap pea tendrils. Exceptionally diffusive green character that remains linear without developing woody or sweet facets.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the modern green signature replacing natural galbanum, providing consistent leafy brightness in the floral chypre structure.
Creates the illusion of sliced green mango through its watery-green facets blending with citrus top notes.
2D Molecular Structure
SMILES: CC\C=C/CCOCC=O
Chemistry, Properties & Perfumer Guide
The Chemistry
An aliphatic aldehyde with an enol ether group, this molecule belongs to the ‘leaf alcohol’ derivatives class. Synthesized via Grignard reaction of 3-hexenol followed by controlled oxidation. The cis configuration at the 3-position is crucial for odor quality, producing cleaner green notes than the trans isomer. Industrial production typically starts from cis-3-hexenol through acetal formation and subsequent deprotection.
Physical & Chemical Properties
| Molecular Weight | 156.22 g/mol |
|---|---|
| Boiling Point | ~200 °C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green accent note |
| Functional Fragrances | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Stabilize in ethanol-based systems to prevent acetal reformation.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply (as of Amendment 51).
EU Allergen Declaration
Not listed in EU allergen regulation (EC) No 1223/2009.
GHS Classification
RIFM Assessment
RIFM assessment completed in 2018 – safe at current usage levels.
Sustainability
Synthetic production reduces agricultural land use compared to natural green notes. Carbon footprint depends on hexenol feedstock source. Readily biodegradable (OECD 301D).
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References
- IFRA (2023). Standards Library. IFRA
- Bickers et al. (2018). Safety assessment. Food Chem Toxicol. PMID 29763640
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID40887175
Physical Properties
| Molecular Weight | 142.198 g/mol🔬 EPA CompTox |
| Density | 0.896 g/cm^3📊 OPERA |
| Boiling Point | 183.775 °C📊 OPERA |
| Melting Point | -32.3 °C📊 OPERA |
| Flash Point | 63.355 °C📊 OPERA |
| Refractive Index | 1.434 Dimensionless📊 OPERA |
| Molar Volume | 157.885 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.452 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.452 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.452 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.32 Log10 unitless📊 OPERA |
| Water Solubility | 0.094 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.747 mmHg📊 OPERA |
| Viscosity | 0.916 cP📊 OPERA |
| Surface Tension | 26.128 dyn/cm📊 OPERA |
| Thermal Conductivity | 147.408 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 | 41.102 cm^3/mol📊 OPERA |
| Polarizability | 16.294 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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