Diethyl malonate (CAS 105-53-3) — Sweet Top to middle Note Fragrance Ingredient
Diethyl malonate
CAS 105-53-3
What Is Diethyl malonate?
Diethyl malonate is a synthetic fragrance ingredient primarily used in perfumery and flavoring. It’s found in many artificial fruit flavors and some floral perfumes. This ester contributes a fresh, fruity character that perfumers use to create natural-smelling accords despite being lab-created.
Safety Profile
GENERALLY SAFEWhat Does Diethyl malonate Smell Like?
Diethyl malonate presents an intensely fruity, apple-like aroma with waxy green undertones. The top note bursts with crisp, unripe pear and quince characteristics that quickly settle into a heart of honeyed apple peel. As it dries down, it reveals subtle floral nuances reminiscent of apple blossoms, with a clean, slightly woody finish. Its synthetic nature allows for remarkable consistency, making it a workhorse for creating stable fruity-floral accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the fruity facets of the carnation accord, adding a fresh-picked apple crispness that balances the spicy florals.
Provides the juicy green apple top note that makes this citrus cologne more complex and long-lasting.
2D Molecular Structure
SMILES: CCOC(=O)CC(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Diethyl malonate is a diester of malonic acid, belonging to the class of dicarboxylic acid esters. Industrially produced through esterification of malonic acid with ethanol in the presence of acid catalysts. Its molecular structure features two ester groups that contribute to its high volatility and intense fruity character. The compound is achiral, ensuring consistent olfactory properties across production batches.
Physical & Chemical Properties
| Boiling Point | 199 °C |
|---|---|
| Density | 1.056 g/cm³ |
| Refractive Index | 1.414 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fruity modifier in floral compositions |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Apple/pear notes in detergents |
Classic Accords
Tip: Use to bridge citrus top notes with floral hearts in spring fragrances.
Alternatives & Comparisons
More wine-like fruity character with less greenness, useful when a jammy rather than crisp fruit effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards.
GHS Classification
RIFM Assessment
RIFM assessment confirms safe use at current industry levels.
Sustainability
Synthesized from petroleum-derived precursors but requires minimal energy input compared to many fragrance ingredients. Not known to bioaccumulate. Waste products from production are typically neutralized and processed through standard industrial wastewater treatment.
Explore Diethyl malonate
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References
- Arctander, S. (1969). Perfume and Flavor Chemicals. Montclair, NJ.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 105-53-3Physical Properties
| Molecular Weight | 160.17 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1🔬 PubChem |
| Boiling Point | 200 °C🔬 EPA CompTox |
| Vapor Pressure | 0.26 mmHg @ 25°C📊 OPERA |
| Flash Point | 93.3 °C🔬 EPA CompTox |
| Involatility Index | 0.0221💻 Calculated |
| log Kp (skin permeability) | -2.967💻 Calculated |
| SMILES | CCOC(=O)CC(=O)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | applefruitygreensweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Sweet, soft and pleasant fruity-green, slightly balsamic odor, reminiscent of Apples.”📖 Arctander | |
| Diethyl malonate has a faint, pleasant, aromatic odor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Mild fruity, sweet taste at 10 to 40 ppm in slightly acidified sugarwater. Finds extensive use in flavor compositions for imitation Apple, Apricot, Berry, Fruit, Grape, Peach, Pear, etc.”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2375⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID7021863
Physical Properties
| Molecular Weight | 160.169 g/mol🔬 EPA CompTox |
| Density | 1.053 g/cm^3🔬 EPA CTX |
| Boiling Point | 199.1 °C🔬 EPA CTX |
| Melting Point | -50 °C🔬 EPA CTX |
| Flash Point | 94.629 °C🔬 EPA CTX |
| Refractive Index | 1.418 Dimensionless📊 OPERA |
| Molar Volume | 151.047 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.96 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.874 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.871 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.52 Log10 unitless📊 OPERA |
| Water Solubility | 0.149 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.255 mmHg🔬 EPA CTX |
| Viscosity | 1.327 cP📊 OPERA |
| Surface Tension | 31.044 dyn/cm📊 OPERA |
| Thermal Conductivity | 144.137 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 38.029 cm^3/mol📊 OPERA |
| Polarizability | 15.076 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.
