2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- (CAS 54-28-4) — Woody Unknown Note Fragrance Ingredient
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-
CAS 54-28-4
What Is 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-?
This synthetic ingredient is a complex molecule used in niche perfumery for its unique aromatic properties. While not commonly encountered in everyday products, it may appear in high-end fragrances seeking novel olfactory effects. Its importance lies in providing perfumers with a precise tool for creating specific scent profiles that cannot be achieved with natural materials alone, allowing for innovative fragrance compositions.
Safety Profile
USE WITH AWARENESSWhat Does 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- Smell Like?
Due to insufficient data about this specific molecule’s olfactory properties, a detailed smell description cannot be provided. The complex structure suggests potential woody, balsamic, or slightly floral characteristics with possible tobacco or amber nuances, but actual sensory properties would need empirical evaluation. The trimethyltridecyl side chain may contribute to a long-lasting dry-down.
2D Molecular Structure
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the chromanol class, featuring a benzopyran core with multiple methyl substitutions and a long isoprenoid side chain. The stereochemistry at positions 2, 4, and 8 is particularly important for its potential biological activity and olfactory properties. Synthesis would likely involve building the chromanol ring system followed by stereoselective attachment of the terpenoid side chain. The molecule’s chirality suggests possible differences in odor perception between enantiomers.
Physical & Chemical Properties
| Chemical Class | Chromanol derivative |
|---|---|
| Structural Features | Benzopyran core with isoprenoid side chain |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | Unknown | Unknown | Potential base note component |
| Functional Products | Unknown | Unknown | Not commonly used |
Classic Accords
Tip: Evaluate in dilution first due to unknown olfactory properties and potential potency.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions found for this specific compound.
RIFM Assessment
No RIFM assessment data available for this compound.
Sustainability
As a synthetic material, this compound’s sustainability depends on production methods and raw material sourcing. Without specific manufacturing information, environmental impact cannot be assessed. Potential advantages include precise synthesis avoiding natural resource depletion, but energy-intensive processes may be required for this complex molecule.
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Physicochemical Properties
DTXSID: DTXSID9049031
Physical Properties
| Molecular Weight | 416.69 g/mol🔬 EPA CompTox |
| Density | 0.906 g/cm^3📊 OPERA |
| Boiling Point | 213.1 °C🔬 EPA CTX |
| Melting Point | -67.5 °C🔬 EPA CTX |
| Flash Point | 213.259 °C📊 OPERA |
| Refractive Index | 1.495 Dimensionless📊 OPERA |
| Molar Volume | 446.505 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 9.573 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 9.208 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 9.562 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.31 Log10 unitless📊 OPERA |
| Water Solubility | 0.307 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 70.214 cP📊 OPERA |
| Surface Tension | 36.638 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.071 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 29.46 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 12 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 130.24 cm^3/mol📊 OPERA |
| Polarizability | 51.631 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.
