Pentanedioic acid, 1-(4-formyl-2-methoxyphenyl) 5-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester (CAS 2308574-23-2) — Woody Heart to base Note Fragrance Ingredient
Pentanedioic acid, 1-(4-formyl-2-methoxyphenyl) 5-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester
CAS 2308574-23-2
What Is Pentanedioic acid, 1-(4-formyl-2-methoxyphenyl) 5-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester?
This synthetic fragrance ingredient is a specialized ester compound used in high-end perfumery. Consumers might encounter it in niche or luxury fragrances where complex scent architectures are prized. Its molecular structure combines floral-aldehydic and woody-ambergris characteristics, making it valuable for creating sophisticated accords that evolve beautifully on skin.
Safety Profile
USE WITH AWARENESSWhat Does Pentanedioic acid, 1-(4-formyl-2-methoxyphenyl) 5-[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl] ester Smell Like?
This ester presents an intriguing duality – opening with crisp floral aldehydic tones reminiscent of crushed violet petals dipped in citrus, then unfolding into a sophisticated woody-ambergris heart with creamy undertones. The dry-down reveals a subtle musky warmth with vanillic facets, creating exceptional longevity. When diluted, it behaves like a molecular accord itself, offering both diffusion and tenacity.
2D Molecular Structure
SMILES: CC1CCC(C(C1)OC(=O)CCCC(=O)OC2=C(C=C(C=C2)C=O)OC)C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This ester belongs to the class of substituted phenyl pentanedioates, combining a vanillin-derived aromatic moiety with a menthol-derived terpenoid structure. The synthesis typically involves esterification of the diacid with the respective alcohol and aldehyde precursors under controlled conditions. The stereochemistry at the cyclohexyl ring (1R,2S,5R configuration) contributes significantly to its odor profile, with the isopropyl group creating steric hindrance that modulates volatility.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as complex modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For premium applications only |
Classic Accords
Tip: Use as a bridge between floral top notes and woody base materials.
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
No RIFM assessment publicly available.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. However, its multi-step synthesis requires careful solvent management and energy inputs. The complex structure makes biodegradability profile currently unknown – recommended for applications where environmental release is minimized.
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Ingredient Data Sheet
CAS 2308574-23-2Physical Properties
| Molecular Weight | 404.5 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| log Kp (skin permeability) | -1.83💻 Calculated |
| SMILES | CC1CCC(C(C1)OC(=O)CCCC(=O)OC2=C(C=C(C=C2)C=O)OC)C(C)C🔬 PubChem |
Odor & Flavor
| Functional Groups | aldehydeesteretheraromatic💻 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
Physical Properties
| Molecular Weight | 404.5 g/mol🔬 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 4.7 Log10 unitless🔬 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 78.9 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 6 count💻 Computed |
| Rotatable Bonds | 9 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 109.09 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.
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