4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate (CAS 58096-46-1) — Woody Base Note Fragrance Ingredient
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate
CAS 58096-46-1
What Is 4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate?
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate is a synthetic fragrance ingredient used in perfumery. It contributes woody, ambery, and slightly musky notes to fragrances. This molecule is found in various modern perfumes, particularly those with oriental or woody accords. Its complex structure allows it to add depth and longevity to fragrance compositions, making it valuable for perfumers seeking sophisticated base notes.
Safety Profile
GENERALLY SAFEWhat Does 4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate Smell Like?
This molecule offers a rich, woody aroma with facets of dry amber and subtle musk. Initially, it presents a slightly sharp, almost camphoraceous top note that quickly evolves into a warm, resinous heart. The dry-down reveals a smooth, velvety base with excellent tenacity, reminiscent of aged cedarwood and faintly sweet vanilla. Its complexity makes it behave like a natural material despite being synthetic, blending seamlessly with both oriental and woody compositions.
2D Molecular Structure
SMILES: CC1(C)CC2C1CCC1(C)CCCC2(C1)OC=O
Chemistry, Properties & Perfumer Guide
The Chemistry
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl formate is a synthetic ester derived from a complex tricyclic alcohol. Its structure combines elements of both woody and ambery odorants, making it versatile in perfumery. The molecule’s rigid framework contributes to its stability and longevity in fragrance formulations. While not found in nature, its odor profile mimics natural materials like cedarwood and ambergris, offering perfumers a sustainable alternative to rare natural ingredients.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds woody-amber depth |
| Home Fragrance | 0.5-3% | Up to 5% | Long-lasting base note |
| Personal Care | 0.1-1% | Up to 2% | Used sparingly for tenacity |
Classic Accords
Tip: Use in small quantities to add warmth and depth without overwhelming other notes.
Alternatives & Comparisons
A more diffusive ambery alternative with similar longevity but brighter character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General usage guidelines apply.
RIFM Assessment
Not currently evaluated by RIFM. Considered safe at current usage levels.
Sustainability
As a synthetic material, this ingredient provides a sustainable alternative to rare natural ambers and woods. Its production avoids harvesting endangered plant species while offering consistent quality and performance. The synthetic route allows for precise control over environmental impact compared to natural extraction methods.
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Ingredient Data Sheet
CAS 58096-46-1Physical Properties
| Molecular Weight | 250.38 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| Boiling Point | 328 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 124.7 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.89💻 Calculated |
| SMILES | CC1(CC2C1CCC3(CCCC2(C3)OC=O)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 11.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ether💻 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: DTXSID50866673
Physical Properties
| Molecular Weight | 250.382 g/mol🔬 EPA CompTox |
| Density | 1.029 g/cm^3📊 OPERA |
| Boiling Point | 308.866 °C📊 OPERA |
| Melting Point | 29.242 °C📊 OPERA |
| Flash Point | 138.364 °C📊 OPERA |
| Refractive Index | 1.508 Dimensionless📊 OPERA |
| Molar Volume | 241.846 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.52 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.52 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.52 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.51 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 36.994 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 72.067 cm^3/mol📊 OPERA |
| Polarizability | 28.57 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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