D-Gluconic acid, compd. with N1,N14-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1) (CAS 18472-51-0) — Citrus N/A Note Fragrance Ingredient
D-_Gluconic acid, compd. with N1,_N14-_bis(4-_chlorophenyl)_-_3,_12-_diimino-_2,_4,_11,_13-_tetraazatetradecaned_iimidamide (2:1)
CAS 18472-51-0
What Is D-_Gluconic acid, compd. with N1,_N14-_bis(4-_chlorophenyl)_-_3,_12-_diimino-_2,_4,_11,_13-_tetraazatetradecaned_iimidamide (2:1)?
This synthetic compound is primarily used in industrial applications and specialized chemical formulations. Consumers would rarely encounter it directly in everyday products. Due to its complex structure, it serves niche purposes in advanced material science rather than consumer-facing applications.
Safety Profile
PROFESSIONAL USEWhat Does D-_Gluconic acid, compd. with N1,_N14-_bis(4-_chlorophenyl)_-_3,_12-_diimino-_2,_4,_11,_13-_tetraazatetradecaned_iimidamide (2:1) Smell Like?
No discernible odor profile documented for this complex synthetic compound. Its primary applications are non-olfactive in nature, focusing on chemical properties rather than fragrance characteristics.
2D Molecular Structure
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This is a complex coordination compound formed between D-gluconic acid and a bis-chlorophenyl tetraazatetradecanediimidamide derivative. The 2:1 stoichiometry suggests a specific molecular interaction pattern. As a synthetic compound, it would be produced through controlled organic synthesis routes rather than occurring naturally. The presence of multiple nitrogen atoms and chlorophenyl groups indicates potential for hydrogen bonding and specific reactivity patterns.
Physical & Chemical Properties
| Appearance | Not documented |
|---|---|
| Solubility | Not documented |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Specialized use | N/A | Not for fragrance applications |
Classic Accords
Tip: This compound is not suitable for fragrance formulation.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA – industrial compound
RIFM Assessment
No RIFM assessment available for this compound.
Sustainability
As a synthetic specialty chemical, this compound’s environmental impact would depend on manufacturing processes. No specific sustainability data is available for this niche material. Its complex structure suggests potential challenges in biodegradation.
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Physicochemical Properties
DTXSID: DTXSID5034519
Physical Properties
| Molecular Weight | 897.76 g/mol🔬 EPA CompTox |
| Boiling Point | 318 °C📊 OPERA |
| Melting Point | 132 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.84 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | -5.02 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -3.12 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.6 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 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 | 444.48 Ų💻 Computed |
| H-Bond Donors | 22 count💻 Computed |
| H-Bond Acceptors | 16 count💻 Computed |
| Rotatable Bonds | 19 count💻 Computed |
| Aromatic Rings | 2 count💻 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.
