Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate (CAS 55066-54-1) — Woody Middle Note Fragrance Ingredient
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate
CAS 55066-54-1
What Is Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate?
This synthetic fragrance ingredient is a specialized chemical compound used in modern perfumery. You might encounter it in niche fragrances where its unique molecular structure provides specific olfactory effects. It matters because such synthetic molecules allow perfumers to create novel scent profiles that can’t be achieved with natural materials alone, pushing the boundaries of modern fragrance design.
Safety Profile
USE WITH AWARENESSWhat Does Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate Smell Like?
This synthetic molecule offers a complex aromatic profile with crisp woody undertones and a subtle balsamic richness. The initial impression is clean and slightly camphoraceous, evolving into a more rounded, resinous character as it dries down. Its benzoate ester group lends a soft floral-fruity nuance that blends surprisingly well with both fresh and oriental fragrance families. The dry-down reveals a persistent woody-ambery signature with excellent tenacity.
2D Molecular Structure
SMILES: CC12CCC(C1)C(C)(C)C2OC(=O)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate belongs to the class of bicyclic terpenoid derivatives, specifically a camphor derivative esterified with benzoic acid. The rigid bicyclic framework provides structural stability while the ester group introduces polarity. This compound is exclusively synthetic, typically produced through esterification of isoborneol with benzoyl chloride under controlled conditions. The molecule’s three-dimensional structure gives it distinctive interactions with olfactory receptors.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Specialty modifier |
| Functional Fragrance | 0.1-1% | Up to 2% | Background note |
Classic Accords
Tip: Use as a bridge note to connect fresh top notes with deeper base materials.
Alternatives & Comparisons
Offers similar woody-camphoraceous character but with brighter, more volatile properties.
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
Limited safety assessment data available from RIFM.
Sustainability
As a synthetic material, this compound’s production doesn’t depend on natural resources but requires energy-intensive chemical processes. Manufacturers are increasingly adopting green chemistry principles to reduce environmental impact during synthesis. The compound’s stability suggests minimal environmental persistence.
Explore Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, benzoate
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Ingredient Data Sheet
CAS 55066-54-1Physical Properties
| Molecular Weight | 258.35 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| Boiling Point | 324 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 149 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.939💻 Calculated |
| SMILES | CC1(C2CCC(C2)(C1OC(=O)C3=CC=CC=C3)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 13.7 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheraromatic💻 RDKit |
| “This rare ester finds a little use in perfumery as a fixative in Pine and woody fragrance o types, in certain Fougere types and low-cost o C1,Hn02 = 258.36 Oriental fragrances. This ester, only rarely offered, has been CHa+CH*)2+O0—C~~H~7 suggested for use in perfume compositions as a modifier in sophisticated Pine fragrances, C14HU02 = 224.35 Cypress odors, etc.”📖 Arctander | |
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: DTXSID40866460
Physical Properties
| Molecular Weight | 258.361 g/mol🔬 EPA CompTox |
| Density | 1.06 g/cm^3📊 OPERA |
| Boiling Point | 314.063 °C📊 OPERA |
| Melting Point | 49.142 °C📊 OPERA |
| Flash Point | 148.37 °C📊 OPERA |
| Refractive Index | 1.546 Dimensionless📊 OPERA |
| Molar Volume | 238.192 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.562 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.562 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.562 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.49 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 |
| Viscosity | 21.837 cP📊 OPERA |
| Surface Tension | 37.636 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.317 mW/(m*K)📊 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 | 1 count💻 Computed |
| Molar Refractivity | 75.429 cm^3/mol📊 OPERA |
| Polarizability | 29.903 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.
