4,8,11-Dodecatrienal (CAS 1000399-21-2) — Green Top to middle Note Fragrance Ingredient
4,8,11-Dodecatrienal
CAS 1000399-21-2
What Is 4,8,11-Dodecatrienal?
4,8,11-Dodecatrienal is a synthetic fragrance ingredient used to add marine, ozone-like freshness to perfumes. It’s found in aquatic-themed fragrances and air fresheners. This aldehyde contributes a clean, modern edge to compositions, evoking ocean breezes and crisp linen.
Safety Profile
USE WITH AWARENESSWhat Does 4,8,11-Dodecatrienal Smell Like?
4,8,11-Dodecatrienal opens with a sharp, metallic freshness reminiscent of sea spray hitting sun-warmed rocks. The heart reveals a subtle green melon nuance, like the rind of a honeydew floating in saltwater. Dry-down brings a whisper of clean cotton drying on a coastal clothesline – neither sweet nor dry, but vibrantly neutral.
2D Molecular Structure
SMILES: C=CCC=CCCC=CCCC=O
Chemistry, Properties & Perfumer Guide
The Chemistry
4,8,11-Dodecatrienal is an unsaturated aldehyde with three conjugated double bonds. Its linear structure and aldehyde functionality make it highly reactive. Typically synthesized through controlled oxidation of corresponding alcohols or Wittig reactions. The trans configuration of double bonds is crucial for its characteristic marine odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Estimated 220-240°C |
| Density | Approx 0.89 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used for marine accords |
| Functional Fragrances | 0.05-0.2% | Up to 0.5% | Laundry and air care products |
Classic Accords
Tip: Stabilize with antioxidants to prevent polymerization during storage.
Alternatives & Comparisons
Similar marine effect but with more floralcy and better stability in alkaline formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Monitoring for sensitization potential.
RIFM Assessment
Under review by RIFM for comprehensive safety assessment.
Sustainability
Synthesized from petrochemical precursors. No known natural occurrence. Production requires careful control of reaction conditions to minimize waste. Biodegradability studies pending.
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Ingredient Data Sheet
CAS 1000399-21-2Physical Properties
| Molecular Weight | 178.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 253 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0851 mmHg @ 25°C📊 OPERA |
| Flash Point | 116.7 °C🔬 EPA CompTox |
| Involatility Index | 0.0069💻 Calculated |
| log Kp (skin permeability) | -1.728💻 Calculated |
| SMILES | C=CCC=CCCC=CCCC=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | aldehydealkene💻 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: DTXSID901372211
Physical Properties
| Molecular Weight | 178.275 g/mol🔬 EPA CompTox |
| Density | 0.868 g/cm^3📊 OPERA |
| Boiling Point | 253 °C📊 OPERA |
| Melting Point | 18.656 °C📊 OPERA |
| Flash Point | 106.199 °C📊 OPERA |
| Refractive Index | 1.471 Dimensionless📊 OPERA |
| Molar Volume | 206.258 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.078 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.078 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.078 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.77 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.008 mmHg📊 OPERA |
| Viscosity | 1.729 cP📊 OPERA |
| Surface Tension | 29.791 dyn/cm📊 OPERA |
| Thermal Conductivity | 150.491 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 57.671 cm^3/mol📊 OPERA |
| Polarizability | 22.863 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.
