4H-1,3-Benzodioxin, hexahydro-4-methyl-2-(phenylmethyl)- (CAS 1373821-23-8) — Balsamic Base Note Fragrance Ingredient
4H-_1,_3-_Benzodioxin, hexahydro-_4-_methyl-_2-_(phenylmethyl)_-
CAS 1373821-23-8
What Is 4H-_1,_3-_Benzodioxin, hexahydro-_4-_methyl-_2-_(phenylmethyl)_-?
This synthetic fragrance ingredient is a specialized molecule used in modern perfumery to create unique scent profiles. It’s found in niche and experimental fragrances. While not widely recognized by name, it contributes to complex accords that push creative boundaries in contemporary perfumery.
Safety Profile
USE WITH AWARENESSWhat Does 4H-_1,_3-_Benzodioxin, hexahydro-_4-_methyl-_2-_(phenylmethyl)_- Smell Like?
This synthetic benzodioxin derivative presents a complex aromatic character with subtle woody-balsamic undertones. The initial impression suggests a dry, slightly herbal quality reminiscent of aged parchment, evolving into a warm, resinous heart with faint spicy nuances. The dry-down reveals a persistent musky-amber facet that lingers close to the skin, creating an intimate diffusion profile.
2D Molecular Structure
SMILES: CC1OC(CC2=CC=CC=C2)OC2CCCCC12
Chemistry, Properties & Perfumer Guide
The Chemistry
This benzodioxin derivative belongs to the class of oxygen-containing heterocyclic compounds. The molecule features a hexahydrobenzodioxin core substituted with methyl and benzyl groups. While synthetic in origin, its structure suggests potential for creating woody-balsamic olfactory effects. The stereochemistry of the molecule likely influences its odor characteristics, though specific chiral forms haven’t been extensively studied.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as base note modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Limited use due to intensity |
Classic Accords
Tip: Use sparingly in base accords to enhance woody-balsamic depth without overwhelming other components.
Alternatives & Comparisons
Similar woody-balsamic character with better-studied safety profile and more predictable performance in formulations.
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 currently available for this material.
Sustainability
As a synthetic material, production involves petrochemical feedstocks with standard industrial processes. The environmental impact is comparable to other specialty fragrance chemicals, though specific lifecycle data isn’t available due to limited commercial use.
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Physicochemical Properties
DTXSID: DTXSID201015430
Physical Properties
| Molecular Weight | 246.35 g/mol🔬 EPA CompTox |
| Density | 1.045 g/cm^3📊 OPERA |
| Boiling Point | 330.915 °C📊 OPERA |
| Melting Point | 45.783 °C📊 OPERA |
| Flash Point | 164.554 °C📊 OPERA |
| Refractive Index | 1.515 Dimensionless📊 OPERA |
| Molar Volume | 238.807 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.666 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.666 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.666 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.49 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 16.343 cP📊 OPERA |
| Surface Tension | 37.352 dyn/cm📊 OPERA |
| Thermal Conductivity | 127.134 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 72.031 cm^3/mol📊 OPERA |
| Polarizability | 28.555 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.
