Acetoxydihydrodicyclopentadiene (Mixture of Isomers) (CAS 54830-99-8) — Woody Base Note Fragrance Ingredient
Acetoxydihydrodicyclopentadiene (Mixture of Isomers)
CAS 54830-99-8
What Is Acetoxydihydrodicyclopentadiene (Mixture of Isomers)?
Acetoxydihydrodicyclopentadiene is a synthetic fragrance ingredient primarily used in perfumes and functional fragrances. It’s found in some modern woody or amber compositions. This material contributes to creating sophisticated, long-lasting scent profiles, often adding depth and complexity to fragrance bases where subtle woody-ambery tones are desired.
Safety Profile
USE WITH AWARENESSWhat Does Acetoxydihydrodicyclopentadiene (Mixture of Isomers) Smell Like?
Acetoxydihydrodicyclopentadiene presents a complex woody-ambery character with subtle resinous undertones. Initially, it may reveal faint camphoraceous nuances that quickly give way to a warm, textured heart reminiscent of aged wood and dry amber. The dry-down is persistent, evolving into a smooth, slightly powdery base with hints of leather and tobacco. Its multi-faceted nature makes it excellent for adding depth to woody oriental compositions, behaving like a molecular bridge between traditional amber materials and modern synthetic bases.
2D Molecular Structure
SMILES: CC(=O)OC1=CCC2C1C3CCC2C3
Chemistry, Properties & Perfumer Guide
The Chemistry
Acetoxydihydrodicyclopentadiene is a synthetic bicyclic compound derived from dicyclopentadiene through hydrogenation and acetylation. The material typically exists as a mixture of isomers due to the complex stereochemistry of the dicyclopentadiene backbone. Synthesis involves catalytic hydrogenation of dicyclopentadiene followed by esterification with acetic acid. The resulting mixture exhibits varying degrees of steric hindrance around the ester group, which influences both its odor profile and performance characteristics in fragrance applications.
Physical & Chemical Properties
| Boiling Point | Not well characterized |
|---|---|
| Density | Not well characterized |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Base note modifier |
| Functional Fragrances | 0.1-1% | Up to 2% | Background woody note |
Classic Accords
Tip: Use in trace amounts to enhance woody ambery bases without overpowering the composition.
Alternatives & Comparisons
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
Full safety assessment not yet available from RIFM.
Sustainability
As a synthetic material, acetoxydihydrodicyclopentadiene’s environmental impact primarily relates to petrochemical sourcing and manufacturing energy requirements. Being used in small quantities in fragrance compositions, its overall footprint is relatively low compared to natural alternatives requiring agricultural land use. However, the complex synthesis pathway may involve multiple chemical transformations with associated waste streams.
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Ingredient Data Sheet
CAS 54830-99-8Physical Properties
| Molecular Weight | 192.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| log Kp (skin permeability) | -2.027💻 Calculated |
| SMILES | CC(=O)OC1=CCC2C1C3CCC2C3🔬 PubChem |
Odor & Flavor
| Functional Groups | esteretheralkene💻 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: DTXSID9052210
Physical Properties
| Molecular Weight | 192.25 g/mol🔬 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 2.6 Log10 unitless🔬 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Molar Refractivity | 52.28 cm^3/mol💻 Computed |
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.
