1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]- (CAS 40601-76-1) — Woody Base Note Fragrance Ingredient
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-
CAS 40601-76-1
What Is 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-?
This synthetic compound is a specialized ingredient used in high-performance fragrance formulations. Consumers may encounter it in premium perfumes designed for exceptional longevity and diffusion. Its molecular structure allows it to act as a powerful fixative, helping other fragrance notes last longer on the skin while contributing subtle woody-amber nuances.
Safety Profile
USE WITH AWARENESSWhat Does 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]- Smell Like?
This triazine derivative presents a complex olfactory profile with subtle woody-amber undertones reminiscent of aged cedarwood and faintly resinous qualities. The aroma unfolds slowly, revealing a dry, slightly powdery character with hints of clean muskiness. Its most remarkable property is its ability to enhance and prolong other fragrance notes without overwhelming them, functioning more as an olfactory amplifier than a distinct scent.
2D Molecular Structure
SMILES: CC1=CC(=C(O)C(C)=C1CN1C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C1=O)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This symmetrical triazine derivative belongs to the heterocyclic compound class, featuring three substituted phenylmethyl groups arranged around a central triazine core. The tert-butyl and hydroxy substitutions on the aromatic rings contribute to its molecular stability and fixative properties. Synthesis typically involves multi-step aromatic substitution reactions followed by cyclization. The compound’s rigid, three-dimensional structure gives it excellent substantivity on skin.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Fixative/base note |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Longevity enhancer |
Classic Accords
Tip: Use sparingly in woody-amber bases to enhance diffusion without adding heaviness.
Alternatives & Comparisons
Simpler triazine structure with similar fixative properties but less woody character.
Alternative woody-amber fixative with more pronounced musk aspects.
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 specific compound.
Sustainability
As a synthetic material, this compound avoids natural resource depletion but requires energy-intensive manufacturing. Its high potency means small quantities can achieve significant effects, reducing overall environmental impact per unit of fragrance performance. Future developments may focus on greener synthesis routes.
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Ingredient Data Sheet
CAS 40601-76-1Physical Properties
| Molecular Weight | 699.9 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 10🔬 PubChem |
| Boiling Point | 488 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 433.9 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 0.131💻 Calculated |
| SMILES | CC1=CC(=C(C(=C1CN2C(=O)N(C(=O)N(C2=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)CC4=C(C(=C(C=C4C)C(C)(C)C)O)C)C)O)C(C)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 31.4 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | phenolaromatic💻 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: DTXSID8028008
Physical Properties
| Molecular Weight | 699.933 g/mol🔬 EPA CompTox |
| Density | 1.15 g/cm^3🔬 EPA CTX |
| Boiling Point | 640.912 °C📊 OPERA |
| Melting Point | 157.9 °C🔬 EPA CTX |
| Flash Point | 397.598 °C📊 OPERA |
| Refractive Index | 1.593 Dimensionless📊 OPERA |
| Molar Volume | 597.042 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.918 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 6.918 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.918 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.63 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Surface Tension | 51.104 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 126.69 Ų💻 Computed |
| H-Bond Donors | 3 count💻 Computed |
| H-Bond Acceptors | 9 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 202.182 cm^3/mol📊 OPERA |
| Polarizability | 80.151 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.
