5-Methyl-3-butyltetrahydropyran-4-yl acetate (CAS 38285-49-3) — Woody Middle Note Fragrance Ingredient
5-Methyl-3-butyltetrahydropyran-4-yl acetate
CAS 38285-49-3
What Is 5-Methyl-3-butyltetrahydropyran-4-yl acetate?
5-Methyl-3-butyltetrahydropyran-4-yl acetate is a synthetic fragrance ingredient primarily used in fine fragrances and functional products. It’s found in perfumes and scented household items. This compound contributes unique woody and floral nuances to fragrance compositions, enhancing complexity and longevity in modern perfumery.
Safety Profile
GENERALLY SAFEWhat Does 5-Methyl-3-butyltetrahydropyran-4-yl acetate Smell Like?
This synthetic molecule offers a sophisticated woody-floral character with subtle fruity undertones. The initial impression is fresh and slightly green, evolving into a heart of soft floralcy reminiscent of lily-of-the-valley. The dry-down reveals a clean, woody base with excellent tenacity. It bridges floral and woody accords with remarkable versatility, behaving like a natural isolate but with superior stability in formulations.
2D Molecular Structure
SMILES: CCCCC1COCC(C)C1OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
5-Methyl-3-butyltetrahydropyran-4-yl acetate belongs to the tetrahydropyran class of synthetic aroma chemicals. While not found in nature, its structure mimics certain woody-floral components found in essential oils. It’s typically synthesized through acid-catalyzed cyclization of appropriate diols followed by acetylation. The tetrahydropyran core provides stability while the acetate group contributes to volatility and diffusion properties.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | Up to 8% | Woody-floral modifier |
| Functional Products | 0.5-2% | Up to 3% | Longevity enhancer |
Classic Accords
Tip: Use to bridge floral and woody notes in chypre and fougère accords.
Alternatives & Comparisons
Similar floral-woody profile but with more pronounced rosy aspects and better stability in alkaline systems.
Offers comparable woody character with additional ambery nuances for warmer compositions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with consistent quality. While not renewable like natural ingredients, its synthetic nature allows for precise manufacturing with potentially lower environmental impact than some natural extractions. The carbon footprint depends on the specific production route and energy sources used.
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Ingredient Data Sheet
CAS 38285-49-3Physical Properties
| Molecular Weight | 214.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 236 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0011 mmHg @ 25°C📊 OPERA |
| Flash Point | 108.4 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -2.019💻 Calculated |
| SMILES | CCCCC1COCC(C1OC(=O)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 5.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floraljasminemushroom• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Warm, oily-herbaceous floral and sweet-earthly odor resembling certain notes of the Jasmin fragrance picture. Moderate tenacity and excellent stability.”📖 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: DTXSID4052057
Physical Properties
| Molecular Weight | 214.305 g/mol🔬 EPA CompTox |
| Density | 0.958 g/cm^3📊 OPERA |
| Boiling Point | 254.308 °C📊 OPERA |
| Melting Point | -7.373 °C📊 OPERA |
| Flash Point | 105.293 °C📊 OPERA |
| Refractive Index | 1.451 Dimensionless📊 OPERA |
| Molar Volume | 219.577 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.375 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.375 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.375 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.09 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.01 mmHg📊 OPERA |
| Viscosity | 4.927 cP📊 OPERA |
| Surface Tension | 30.4 dyn/cm📊 OPERA |
| Thermal Conductivity | 128.947 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.093 cm^3/mol📊 OPERA |
| Polarizability | 23.426 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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