2H-Pyran, tetrahydro-4-methyl-2-phenyl-,(2R,4S)-rel (CAS 149713-23-5) — Woody Base Note Fragrance Ingredient
2H-Pyran, tetrahydro-4-methyl-2-phenyl-,(2R,4S)-rel
CAS 149713-23-5
What Is 2H-Pyran, tetrahydro-4-methyl-2-phenyl-,(2R,4S)-rel?
This synthetic fragrance ingredient is a specialized chemical compound rarely encountered by consumers directly. It may appear in trace amounts in complex perfume formulas. As a synthetic pyran derivative, it contributes subtle woody and herbal nuances to fragrances.
Safety Profile
PROFESSIONAL USEWhat Does 2H-Pyran, tetrahydro-4-methyl-2-phenyl-,(2R,4S)-rel Smell Like?
This synthetic pyran derivative offers a complex aromatic profile with subtle woody undertones and a faint herbal character. The initial impression is clean and slightly medicinal, evolving into a dry, paper-like nuance with time. In dilution, it reveals a delicate balance between fresh-cut wood and dried herbs, without overwhelming sweetness or sharpness. The dry-down is particularly interesting – leaving a trace of polished wood surfaces and aged parchment.
2D Molecular Structure
SMILES: C[C@H]1CCO[C@H](C1)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2H-Pyran, tetrahydro-4-methyl-2-phenyl-,(2R,4S)-rel is a synthetic heterocyclic compound with a pyran core structure. The molecule features a phenyl group at the 2-position and a methyl group at the 4-position of the tetrahydro-2H-pyran ring. The relative stereochemistry at positions 2 and 4 (2R,4S) suggests potential chirality effects on its olfactory properties. Being purely synthetic, it doesn’t occur naturally and would typically be prepared through organometallic coupling reactions or catalytic hydrogenation of appropriate precursors.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Specialty accent note |
| Functional Fragrance | 0.05-0.2% | Up to 0.5% | Background modifier |
Classic Accords
Tip: Use in trace amounts to add woody complexity without dominating the composition.
Alternatives & Comparisons
Similar woody-herbal character with slightly more pronounced green notes.
Closer structural analog with more pronounced sweet woody facets.
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 RIFM assessment available for this specific stereoisomer.
Sustainability
As a synthetic material, this compound’s environmental impact depends on production methods. Without natural sourcing concerns, its sustainability profile is tied to energy use and chemical feedstocks in manufacturing. Being used at very low concentrations minimizes its ecological footprint in final products.
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Ingredient Data Sheet
CAS 149713-23-5Physical Properties
| Molecular Weight | 176.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 253 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0174 mmHg @ 25°C📊 OPERA |
| Flash Point | 110.1 °C🔬 EPA CompTox |
| Involatility Index | 0.0014💻 Calculated |
| log Kp (skin permeability) | -1.716💻 Calculated |
| SMILES | CC1CCOC(C1)C2=CC=CC=C2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.1 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheraromatic💻 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: DTXSID30888999
Physical Properties
| Molecular Weight | 176.259 g/mol🔬 EPA CompTox |
| Density | 0.997 g/cm^3📊 OPERA |
| Boiling Point | 258.893 °C📊 OPERA |
| Melting Point | 47.181 °C📊 OPERA |
| Flash Point | 106.949 °C📊 OPERA |
| Refractive Index | 1.504 Dimensionless📊 OPERA |
| Molar Volume | 181.673 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.094 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.094 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.094 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.77 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.014 mmHg📊 OPERA |
| Viscosity | 6.805 cP📊 OPERA |
| Surface Tension | 34.772 dyn/cm📊 OPERA |
| Thermal Conductivity | 126.158 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 53.816 cm^3/mol📊 OPERA |
| Polarizability | 21.334 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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