(Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate (CAS 3239-37-0) — Floral Middle Note Fragrance Ingredient
(Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate
CAS 3239-37-0
What Is (Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate?
(Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes to floral and fruity accords. This molecule matters because it helps create modern, long-lasting scent profiles while being more sustainable than some natural alternatives.
Safety Profile
GENERALLY SAFEWhat Does (Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate Smell Like?
This acetate ester delivers a fresh, floral-green opening reminiscent of crushed leaves and unripe fruit. The initial burst evolves into a heart of dewy rose petals with subtle citrus undertones. Dry-down reveals a clean woody-musky character that lingers close to skin. The overall effect is like walking through a sunlit orchard where green stems and white flowers mingle.
2D Molecular Structure
SMILES: CC(CC\C=C(\C)CCC=C(C)C)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
(Z)-6,10-Dimethylundeca-5,9-dien-2-yl acetate belongs to the class of unsaturated fatty acid esters. It is synthesized through esterification reactions using corresponding alcohols and acetic acid derivatives. The Z-configuration at the 5,9-diene position is crucial for its odor characteristics. Industrial production typically employs acid-catalyzed processes with careful control of stereochemistry.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | 0.5-5% | Floral-green modifier |
| Soap | 0.5-1% | 0.1-2% | Stable in alkaline conditions |
Classic Accords
Tip: Use with ionones to enhance floral diffusion.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment published as of 2023.
Sustainability
As a synthetic material, this acetate avoids agricultural land use. Production can utilize bio-based feedstocks through green chemistry approaches. The molecule’s stability reduces formulation waste compared to more volatile naturals.
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Physicochemical Properties
DTXSID: DTXSID701213087
Physical Properties
| Molecular Weight | 238.371 g/mol🔬 EPA CompTox |
| Density | 0.884 g/cm^3📊 OPERA |
| Boiling Point | 277.434 °C📊 OPERA |
| Melting Point | -20.658 °C📊 OPERA |
| Flash Point | 94.313 °C📊 OPERA |
| Refractive Index | 1.46 Dimensionless📊 OPERA |
| Molar Volume | 266.827 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.093 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.093 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.093 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.55 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.007 mmHg📊 OPERA |
| Viscosity | 3.859 cP📊 OPERA |
| Surface Tension | 27.54 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.503 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 | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 73.076 cm^3/mol📊 OPERA |
| Polarizability | 28.97 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.
