1-Naphthalenesulfonic acid, 4-hydroxy-3-[2-(4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:2) (CAS 3567-69-9) — Citrus N/A Note Fragrance Ingredient
1-_Naphthalenesulfonic acid, 4-_hydroxy-_3-_[2-_(4-_sulfo-_1-_naphthalenyl)_diazenyl]_-_, sodium salt (1:2)
CAS 3567-69-9
What Is 1-_Naphthalenesulfonic acid, 4-_hydroxy-_3-_[2-_(4-_sulfo-_1-_naphthalenyl)_diazenyl]_-_, sodium salt (1:2)?
This synthetic compound is a specialized chemical primarily used in industrial applications, not typically encountered in consumer products. It belongs to a class of naphthalene-based sulfonic acids with azo dye characteristics. Due to its specialized nature and potential regulatory restrictions, it holds limited relevance in mainstream fragrance or consumer goods applications beyond possible niche industrial uses.
Safety Profile
PROFESSIONAL USEWhat Does 1-_Naphthalenesulfonic acid, 4-_hydroxy-_3-_[2-_(4-_sulfo-_1-_naphthalenyl)_diazenyl]_-_, sodium salt (1:2) Smell Like?
This compound is not recognized as a fragrance ingredient and does not have established olfactory characteristics in perfumery applications. As an industrial chemical with azo dye properties, it would not be intentionally used for its scent profile. Materials of this class typically have minimal volatility and are valued for other functional properties rather than aromatic qualities.
2D Molecular Structure
SMILES: [Na+].[Na+].OC1=C(C=C(C2=C1C=CC=C2)S([O-])(=O)=O)N=NC1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound is a disodium salt of a complex naphthalenesulfonic acid derivative containing an azo group. Structurally, it belongs to the diazo dye family, characterized by the -N=N- linkage between aromatic systems. Such compounds are typically synthesized through diazotization and coupling reactions of naphthalene derivatives. The presence of multiple sulfonate groups confers high water solubility and ionic character, making it unsuitable for conventional fragrance applications.
Physical & Chemical Properties
| Appearance | Not specified |
|---|---|
| Solubility | Water soluble (expected) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Not applicable | Not applicable | Non-fragrance applications only |
Classic Accords
Tip: This material 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 chemical outside fragrance scope
RIFM Assessment
No RIFM evaluation – not a fragrance material
Sustainability
As an industrial synthetic chemical, this compound is produced through chemical synthesis rather than natural extraction. Environmental considerations would focus on proper handling of azo compounds and sulfonated aromatic systems during manufacturing and disposal. There are no known sustainable sourcing concerns as it is not derived from natural resources.
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Ingredient Data Sheet
CAS 3567-69-9Physical Properties
| Molecular Weight | 502.4 g/mol🔬 PubChem |
| Boiling Point | 329 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | phenolaromatic💻 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: DTXSID3021225
Physical Properties
| Molecular Weight | 502.42 g/mol🔬 EPA CompTox |
| Boiling Point | 329 °C📊 OPERA |
| Melting Point | 233 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.75 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.2 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.44 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.41 Log10 unitless📊 OPERA |
| Water Solubility | 0.028 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 | 159.35 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 9 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 109.66 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.
