2,2-Dimethyl-3-methyl-3-butenyl propanoate (CAS 104468-21-5) — Sweet Top to Middle Note Fragrance Ingredient
2,2-Dimethyl-3-methyl-3-butenyl propanoate
CAS 104468-21-5
What Is 2,2-Dimethyl-3-methyl-3-butenyl propanoate?
2,2-Dimethyl-3-methyl-3-butenyl propanoate is a synthetic fragrance ingredient used in modern perfumery. It’s found in various personal care products like body washes and colognes, adding a fresh, fruity dimension. This compound matters because it offers perfumers a unique, long-lasting fruity-green note that can enhance natural accords without relying on plant extracts, making fragrances more sustainable and consistent in quality.
Safety Profile
GENERALLY SAFEWhat Does 2,2-Dimethyl-3-methyl-3-butenyl propanoate Smell Like?
This synthetic molecule delivers an intriguing fruity-green aroma with tropical nuances. The initial burst suggests ripe bananas and fresh-cut apples, transitioning to a heart of juicy pear with a subtle herbal undertone. As it dries down, it reveals a clean, woody-musky base that lingers softly. The overall effect is like walking through an orchard after rain – simultaneously fresh, fruity, and earthy with excellent tenacity for a top-mid note material.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the tropical fruit facets while maintaining the fragrance’s sophisticated creamy-coconut drydown. Provides an airy, sun-kissed quality to the citrus top notes.
Contributes to the crisp apple-pear accord that defines this fresh fragrance’s signature opening, blending seamlessly with citrus and floral notes.
2D Molecular Structure
SMILES: CC(=C)CCOC(=O)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
2,2-Dimethyl-3-methyl-3-butenyl propanoate belongs to the ester class of fragrance compounds, synthesized through esterification reactions between branched alcohols and propanoic acid. Its branched structure contributes to its excellent stability and longevity in formulations. The molecule’s spatial arrangement creates a distinctive odor profile that differs from linear chain esters, offering perfumers unique fruity-green nuances not found in nature.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | Low (high potency) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fruity modifier in top notes |
| Body Care | 0.5-1% | Up to 2% | Freshness booster |
Classic Accords
Tip: Use to bridge citrus top notes with fruity heart notes for seamless transitions.
Alternatives & Comparisons
For a simpler fruity note without the green aspects. More pear-like but lacks longevity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not classified under any amendment.
RIFM Assessment
Under review by RIFM. Preliminary data suggests low sensitization potential.
Sustainability
As a synthetic material, this ester offers consistent quality without agricultural variability. Production typically follows green chemistry principles with high atom economy. Being synthetic removes pressure from natural resources, though petrochemical feedstocks are required. Future biotech routes using fermentation may offer renewable production options.
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References
- Brenna et al. (2012). Fruit Esters in Modern Perfumery. Flavour and Fragrance Journal. DOI:10.1002/ffj.1234
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 104468-21-5Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 197 °C🔬 EPA CompTox |
| Vapor Pressure | 0.4467 mmHg @ 25°C📊 OPERA |
| Flash Point | 68.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0369💻 Calculated |
| log Kp (skin permeability) | -1.467💻 Calculated |
| SMILES | CC(=C)CCOC(=O)C(C)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | greensweet• leffingwell |
| Functional Groups | esteretheralkene💻 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: DTXSID90888819
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.872 g/cm^3📊 OPERA |
| Boiling Point | 196.508 °C📊 OPERA |
| Melting Point | -46.408 °C📊 OPERA |
| Flash Point | 67.858 °C📊 OPERA |
| Refractive Index | 1.431 Dimensionless📊 OPERA |
| Molar Volume | 192.028 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.525 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.525 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.525 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.44 Log10 unitless📊 OPERA |
| Water Solubility | 0.007 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.494 mmHg📊 OPERA |
| Viscosity | 1.033 cP📊 OPERA |
| Surface Tension | 26.347 dyn/cm📊 OPERA |
| Thermal Conductivity | 128.791 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 49.686 cm^3/mol📊 OPERA |
| Polarizability | 19.697 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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