3,7-Dimethyl-1,6-nonadien-3-yl acetate (CAS 61931-80-4) — Green Top to middle Note Fragrance Ingredient
3,7-Dimethyl-1,6-nonadien-3-yl acetate
CAS 61931-80-4
What Is 3,7-Dimethyl-1,6-nonadien-3-yl acetate?
3,7-Dimethyl-1,6-nonadien-3-yl acetate, commonly known as ‘nonadienyl acetate’, is a synthetic fragrance ingredient used in perfumery. It’s found in floral and citrusy perfumes, often adding a fresh, green nuance. This molecule matters because it helps recreate the crisp, dewy aspects of nature in modern fragrances, bridging the gap between natural freshness and synthetic precision.
Safety Profile
GENERALLY SAFEWhat Does 3,7-Dimethyl-1,6-nonadien-3-yl acetate Smell Like?
Nonadienyl acetate opens with a sharp, green burst reminiscent of crushed grape leaves or unripe citrus peel. As it evolves, the heart reveals a watery cucumber-like freshness with subtle floral undertones akin to lily-of-the-valley. The dry-down is surprisingly clean, leaving a faint herbal whisper that blends seamlessly with woody base notes. This molecule behaves like nature’s morning dew captured in a bottle – transparent yet vibrant, with a cooling effect that lifts compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the fig leaf accord, contributing a sappy greenness that contrasts beautifully with the sun-baked wood notes. The molecule’s watery facet suggests sea spray on Mediterranean vegetation.
Provides the initial crisp ‘snap’ in this citrus-aromatic, mimicking freshly steeped tea leaves. Its cooling effect balances the warmer citrus elements.
2D Molecular Structure
SMILES: CCC(C)=CCCC(C)(OC(C)=O)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
This acetate ester belongs to the class of unsaturated aliphatic compounds, specifically a dienyl acetate. It’s synthesized through esterification of the corresponding alcohol with acetic anhydride. The molecule features two double bonds (1,6-nonadiene structure) which contribute to its reactivity and fresh odor character. The 3,7-dimethyl branching creates steric hindrance that influences both its volatility and odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~220-230°C (estimated) |
| Density | ~0.88-0.90 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | For green-floral effects |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Stabilize in ethanol before adding to aqueous systems to prevent hydrolysis.
Alternatives & Comparisons
More intensely green but lacks the watery nuance – use when stronger ‘cut grass’ effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. No specific usage limits established.
RIFM Assessment
Under evaluation – preliminary data suggests low sensitization potential.
Sustainability
As a synthetic material, production avoids agricultural impacts. The synthesis route typically uses petrochemical feedstocks, though bio-based routes are being explored. Energy efficiency during esterification is the primary environmental consideration.
Explore 3,7-Dimethyl-1,6-nonadien-3-yl acetate
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 61931-80-4Physical Properties
| Molecular Weight | 210.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 226 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0658 mmHg @ 25°C📊 OPERA |
| Flash Point | 100.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0049💻 Calculated |
| log Kp (skin permeability) | -1.356💻 Calculated |
| SMILES | CCC(=CCCC(C)(C=C)OC(=O)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralfreshfruitypear• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| “refreshing and rather light odor with a trace of a fruity note. atabdity, richer odor and better tenacity.”📖 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: DTXSID50866895
Physical Properties
| Molecular Weight | 210.317 g/mol🔬 EPA CompTox |
| Density | 0.901 g/cm^3🔬 EPA CTX |
| Boiling Point | 226 °C🔬 EPA CTX |
| Melting Point | -34.518 °C📊 OPERA |
| Flash Point | 100.5 °C🔬 EPA CTX |
| Refractive Index | 1.454 Dimensionless📊 OPERA |
| Molar Volume | 235.163 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.4 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.292 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.292 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.81 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.055 mmHg🔬 EPA CTX |
| Viscosity | 1.704 cP📊 OPERA |
| Surface Tension | 26.73 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.299 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 | 63.643 cm^3/mol📊 OPERA |
| Polarizability | 25.23 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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