2H-Pyran-2-one, tetrahydro-5-pentyl- (CAS 875471-31-1) — Sweet Middle Note Fragrance Ingredient
2H-_Pyran-_2-_one, tetrahydro-_5-_pentyl-
CAS 875471-31-1
What Is 2H-_Pyran-_2-_one, tetrahydro-_5-_pentyl-?
This synthetic compound is a specialized fragrance ingredient used in modern perfumery to create creamy, lactonic effects. It’s found in niche fragrances where a smooth, milky undertone is desired. The molecule contributes to gourmand and oriental compositions, adding a subtle dairy-like richness without actual dairy components.
Safety Profile
USE WITH AWARENESSWhat Does 2H-_Pyran-_2-_one, tetrahydro-_5-_pentyl- Smell Like?
A warm, creamy-lactonic aroma reminiscent of fresh milk with a subtle coconut undertone. The scent evolves from an initial buttery richness to a soft, musky dry-down. Compared to gamma-lactones, it presents smoother transitions without sharp edges, like melted butter blending into warm skin. The dry-down reveals a faint woody-milky character that lingers close to the skin.
2D Molecular Structure
SMILES: CCCCCC1CCC(=O)OC1
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic lactone belongs to the pyranone class, structurally featuring a six-membered oxygen-containing ring. The pentyl side chain influences its volatility and olfactory properties. While not found in nature, it mimics naturally occurring lactones found in dairy products and tropical fruits. Synthesis typically involves cyclization of appropriate hydroxy acids or oxidation of cyclic ethers.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Gourmand accords |
| Body Care | 0.1-1% | Up to 2% | Creamy notes |
Classic Accords
Tip: Use with vanilla absolutes to enhance creaminess without excessive sweetness.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
Not currently assessed by RIFM.
Sustainability
As a synthetic material, production avoids agricultural land use. The environmental impact depends on manufacturing processes and solvent recovery systems. Being petroleum-derived, it’s not biodegradable but used in minute quantities.
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Ingredient Data Sheet
CAS 875471-31-1Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3🔬 PubChem |
| Boiling Point | 241 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0263 mmHg @ 25°C📊 OPERA |
| Flash Point | 106.1 °C🔬 EPA CompTox |
| Involatility Index | 0.0022💻 Calculated |
| log Kp (skin permeability) | -1.609💻 Calculated |
| SMILES | CCCCCC1CCC(=O)OC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.8 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 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: DTXSID30889224
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.952 g/cm^3📊 OPERA |
| Boiling Point | 262.869 °C📊 OPERA |
| Melting Point | -0.514 °C📊 OPERA |
| Flash Point | 111.527 °C📊 OPERA |
| Refractive Index | 1.443 Dimensionless📊 OPERA |
| Molar Volume | 181.087 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.948 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.948 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.948 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.83 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.014 mmHg📊 OPERA |
| Viscosity | 3.054 cP📊 OPERA |
| Surface Tension | 30.183 dyn/cm📊 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 48.02 cm^3/mol📊 OPERA |
| Polarizability | 19.037 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.
