Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]- -1,3-propanediyl ester (CAS 6683-19-8) — Citrus Fixative Note Fragrance Ingredient
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]- -1,3-propanediyl ester
CAS 6683-19-8
What Is Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]- -1,3-propanediyl ester?
This synthetic compound is a specialized fragrance ingredient used in high-end perfumery. Consumers encounter it in premium personal care products and niche perfumes where longevity and complex scent profiles are prioritized. Its importance lies in providing unique fixative properties that help stabilize volatile top notes and enhance fragrance longevity on skin.
Safety Profile
USE WITH AWARENESSWhat Does Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]- -1,3-propanediyl ester Smell Like?
This synthetic molecule lacks a distinct odor profile, functioning primarily as a fixative rather than a scent contributor. Its value lies in its ability to subtly modify fragrance diffusion patterns without introducing competing olfactory notes. In formulations, it acts like an invisible scaffold – imperceptible to the nose but essential for structural integrity.
2D Molecular Structure
SMILES: CC(C)(C)C1=CC(CCC(=O)OCC(COC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)(COC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)COC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
A complex esterified phenolic compound with multiple tert-butyl groups. The sterically hindered phenolic structure provides antioxidant properties while the ester linkages contribute to controlled release characteristics. Synthesized through multi-step esterification reactions involving hindered phenols and polyfunctional alcohols under controlled conditions.
Physical & Chemical Properties
| Molecular Weight | 1178.6 g/mol |
|---|---|
| Appearance | White crystalline powder |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Luxury Fragrances | 0.1-0.5% | Up to 1% | Used for stabilization |
Classic Accords
Tip: Use sparingly in base notes to enhance longevity without affecting scent profile.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply.
RIFM Assessment
No RIFM safety assessment currently available.
Sustainability
As a synthetic compound, production involves petrochemical feedstocks. The multi-step synthesis requires significant energy input but allows precise control over molecular structure and properties.
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Ingredient Data Sheet
CAS 6683-19-8Physical Properties
| Molecular Weight | 1177.6 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 19.4🔬 PubChem |
| Boiling Point | 281 °C🔬 EPA CompTox |
| Flash Point | 297 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 3.891💻 Calculated |
| SMILES | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | esterphenoletheraromatic💻 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: DTXSID1027633
Physical Properties
| Molecular Weight | 1177.655 g/mol🔬 EPA CompTox |
| Density | 1.139 g/cm^3🔬 EPA CTX |
| Boiling Point | 281 °C🔬 EPA CTX |
| Melting Point | 118.5 °C🔬 EPA CTX |
| Flash Point | 297 °C🔬 EPA CTX |
| Refractive Index | 1.535 Dimensionless📊 OPERA |
| Molar Volume | 1093.153 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 8.573 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 18.634 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 18.634 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.63 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Surface Tension | 39.209 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 186.12 Ų💻 Computed |
| H-Bond Donors | 4 count💻 Computed |
| H-Bond Acceptors | 12 count💻 Computed |
| Rotatable Bonds | 20 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 340.447 cm^3/mol📊 OPERA |
| Polarizability | 134.964 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.
