3-Methyl-2,4-nonedione (CAS 113486-29-6) — Sweet Middle Note Fragrance Ingredient
3-Methyl-2,4-nonedione
CAS 113486-29-6
What Is 3-Methyl-2,4-nonedione?
3-Methyl-2,4-nonedione is a synthetic fragrance ingredient used to add rich, buttery nuances to perfumes. It’s found in gourmand and luxury fragrances. This molecule contributes depth and complexity, often enhancing creamy or caramel-like accords in modern perfumery.
Safety Profile
USE WITH AWARENESSWhat Does 3-Methyl-2,4-nonedione Smell Like?
3-Methyl-2,4-nonedione unfolds with an initial burst of warm, caramelized butter that evolves into a deep, nutty richness. The dry-down reveals subtle woody undertones with a lingering dairy-like creaminess. Imagine browned butter melting over toasted hazelnuts, with a whisper of vanilla bean in the final stages.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the gourmand chocolate-patchouli accord, adding a velvety butteriness that balances the fragrance’s sweetness.
Contributes to the coffee-vanilla accord with its creamy depth, enhancing the fragrance’s addictive quality.
2D Molecular Structure
SMILES: CCCCCC(=O)C(C)C(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methyl-2,4-nonedione belongs to the diketone class, structurally featuring two ketone groups at positions 2 and 4. While not found in nature, it’s synthesized through controlled oxidation reactions of appropriate hydrocarbon precursors. The methyl group at position 3 creates steric hindrance that influences its odor characteristics.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Gourmand accent |
| Candles | 1-3% | Up to 5% | Adds richness |
Classic Accords
Tip: Use sparingly in gourmand compositions to avoid overwhelming sweetness.
Alternatives & Comparisons
Offers similar buttery notes with less sweetness, useful when a cleaner dairy effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
Currently under review by RIFM for comprehensive safety assessment.
Sustainability
As a synthetic material, 3-Methyl-2,4-nonedione has minimal environmental impact during production. Its efficient synthesis reduces resource consumption compared to natural alternatives.
Explore 3-Methyl-2,4-nonedione
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 113486-29-6Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 235 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.106💻 Calculated |
| SMILES | CCCCCC(=O)C(C)C(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Functional Groups | ketone💻 RDKit |
| 3-Methyl-2,4-nonanedione imparts a hay-like, green note.📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 0.002 ppm (n=7)📖 van Gemert |
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: DTXSID10869569
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.898 g/cm^3📊 OPERA |
| Boiling Point | 235.5 °C🔬 EPA CTX |
| Melting Point | 5.476 °C📊 OPERA |
| Flash Point | 80.321 °C📊 OPERA |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 188.219 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.76 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.76 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.76 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.87 Log10 unitless📊 OPERA |
| Water Solubility | 0.014 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.06 mmHg📊 OPERA |
| Viscosity | 1.504 cP📊 OPERA |
| Surface Tension | 29.179 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.54 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 34.14 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 | 48.395 cm^3/mol📊 OPERA |
| Polarizability | 19.185 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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