Allyl (3-methylbutoxy)acetate (CAS 67634-00-8) — Green Top-middle Note Fragrance Ingredient
Allyl (3-methylbutoxy)acetate
CAS 67634-00-8
What Is Allyl (3-methylbutoxy)acetate?
Allyl (3-methylbutoxy)acetate is a synthetic fragrance ingredient used to create fresh, fruity notes in perfumes and scented products. You’ll encounter it in body sprays, air fresheners, and some floral-fruity fine fragrances. This molecule matters because it adds a crisp, green apple-like freshness that blends well with citrus and floral notes, helping perfumers achieve bright, uplifting top notes.
Safety Profile
GENERALLY SAFEWhat Does Allyl (3-methylbutoxy)acetate Smell Like?
Allyl (3-methylbutoxy)acetate bursts with a vibrant, green-fruity character reminiscent of freshly cut Granny Smith apples and underripe pears. The initial impression is sharply refreshing, like the first bite of a tart green fruit, with subtle floral undertones suggesting lily-of-the-valley. As it evolves, the scent softens into a clean, slightly sweet melon-like quality. The dry-down reveals a faint herbal nuance, like crushed green stems, making it excellent for adding naturalistic fruit accents without overpowering a composition. Its moderate tenacity (1-2 hours) makes it ideal for brightening floral bouquets.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the crisp, slightly fruity facets of the tea accord, contributing to the fragrance’s refreshing ‘just-brewed’ quality.
Adds a subtle green apple nuance to the citrus top notes, reinforcing the Mediterranean freshness theme.
2D Molecular Structure
SMILES: CC(C)CCOCC(=O)OCC=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Allyl (3-methylbutoxy)acetate is an ester formed from allyl alcohol and 3-methylbutoxyacetic acid. As a synthetic molecule, it’s produced through esterification reactions typically catalyzed by acids or enzymes. The allyl group contributes reactivity while the branched chain provides volatility. Its molecular structure gives it both fruity (from the ester) and green (from the allyl) odor characteristics. The molecule’s moderate size (MW ~170) ensures good diffusion while remaining stable in most formulations.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 210-220°C (estimated) |
| Density | ~0.92 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | For fruity-floral top notes |
| Functional Fragrances | 0.1-1% | Up to 3% | In detergents and air fresheners |
Classic Accords
Tip: Use with citrus oils to enhance natural fruitiness without sweetness.
Alternatives & Comparisons
For a more straightforward pear-like fruitiness without the green nuances.
When a longer-lasting, more floral-fruity 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 usage limits specified.
RIFM Assessment
No specific RIFM assessment found. General ester precautions apply.
Sustainability
As a synthetic material, this ingredient doesn’t require agricultural resources. Production typically uses petrochemical feedstocks, though bio-based routes may be possible. Its efficiency at low concentrations reduces environmental load compared to some natural alternatives.
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Ingredient Data Sheet
CAS 67634-00-8Physical Properties
| Molecular Weight | 186.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 201 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1096 mmHg @ 25°C📊 OPERA |
| Flash Point | 67.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0087💻 Calculated |
| log Kp (skin permeability) | -2.203💻 Calculated |
| SMILES | CC(C)CCOCC(=O)OCC=C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | applefruitygreenherbalpineapple• 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: DTXSID9025580
Physical Properties
| Molecular Weight | 186.251 g/mol🔬 EPA CompTox |
| Density | 0.941 g/cm^3🔬 EPA CTX |
| Boiling Point | 201 °C🔬 EPA CTX |
| Melting Point | -57.265 °C📊 OPERA |
| Flash Point | 77.889 °C🔬 EPA CTX |
| Refractive Index | 1.432 Dimensionless📊 OPERA |
| Molar Volume | 198.918 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.96 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.067 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.067 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.07 Log10 unitless📊 OPERA |
| Water Solubility | 0.019 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.077 mmHg📊 OPERA |
| Viscosity | 1.42 cP📊 OPERA |
| Surface Tension | 27.999 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.621 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 35.53 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 51.582 cm^3/mol📊 OPERA |
| Polarizability | 20.449 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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