Copper, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl phytyl ester, (E)- (CAS 15739-09-0) — Citrus Undefined Note Fragrance Ingredient
Copper, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl phytyl ester, (E)-
CAS 15739-09-0
What Is Copper, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl phytyl ester, (E)-?
This synthetic copper-based compound is a specialized fragrance ingredient rarely encountered in consumer products. It belongs to a class of modified porphyrins with complex molecular architecture. Due to its highly specific structure and synthetic nature, this material is primarily used in research settings rather than commercial perfumery. Its niche applications may include experimental fragrance design where metal-coordinated organic compounds are studied for unique olfactory properties.
Safety Profile
PROFESSIONAL USEWhat Does Copper, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl phytyl ester, (E)- Smell Like?
No established odor profile available for this synthetic copper complex. As a modified porphyrin derivative, it may theoretically exhibit metallic or mineral characteristics, but its olfactory properties remain undocumented in fragrance literature. The copper coordination center could potentially influence any scent characteristics, though this remains speculative without empirical data.
2D Molecular Structure
SMILES: [Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C([N-]1)\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound is a synthetic copper(II) complex of a modified phorbinepropionate ester, featuring an extended phytyl side chain. The porphyrin-like structure contains a central copper atom coordinated within the macrocyclic framework. Synthesis would require multi-step organic transformations including esterification and metal chelation. The complex molecular architecture suggests potential chirality at multiple centers, though specific optical properties are undocumented.
Physical & Chemical Properties
| Molecular Class | Metal-coordinated porphyrin derivative |
|---|---|
| Complexity | Extremely high (1500+) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Research | Trace | N/A | Not established for perfumery |
Classic Accords
Tip: This material requires specialized handling and is not recommended for fragrance formulation without extensive safety testing.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA – not known to be used in fragrance applications.
RIFM Assessment
No RIFM assessment available for this compound.
Sustainability
As a synthetic metal-organic complex, this material’s environmental impact would depend heavily on production methods and disposal protocols. The copper content raises concerns about heavy metal accumulation. No natural sourcing options exist for this entirely synthetic structure.
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Ingredient Data Sheet
CAS 15739-09-0Physical Properties
| Molecular Weight | 932.7 g/mol🔬 PubChem |
| Boiling Point | 476 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| SMILES | CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Cu+2]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheralkenearomatic💻 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: DTXSID1051351
Physical Properties
| Molecular Weight | 932.75 g/mol🔬 EPA CompTox |
| Boiling Point | 476 °C📊 OPERA |
| Melting Point | 206 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.23 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 6.16 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.23 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.08 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 |
Molecular Descriptors
| Topological Polar Surface Area | 123.65 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 7 count💻 Computed |
| Rotatable Bonds | 20 count💻 Computed |
| Aromatic Rings | 3 count💻 Computed |
| Molar Refractivity | 259.73 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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