Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, sodium salt (1:2) (CAS 4474-24-2) — Citrus Not applicable Note Fragrance Ingredient
Benzenesulfonic acid, 3,_3'-_[(9,_10-_dihydro-_9,_10-_dioxo-_1,_4-_anthracenediyl)_diimino]_bis[2,_4,_6-_trimethyl-_, sodium salt (1:2)
CAS 4474-24-2
What Is Benzenesulfonic acid, 3,_3'-_[(9,_10-_dihydro-_9,_10-_dioxo-_1,_4-_anthracenediyl)_diimino]_bis[2,_4,_6-_trimethyl-_, sodium salt (1:2)?
This synthetic compound is primarily used in industrial applications rather than consumer products. It may be encountered in specialized materials manufacturing but is not commonly found in everyday items. As a highly specialized chemical, it has limited direct consumer relevance but plays important roles in niche technical processes where its specific molecular properties are required.
Safety Profile
PROFESSIONAL USEWhat Does Benzenesulfonic acid, 3,_3'-_[(9,_10-_dihydro-_9,_10-_dioxo-_1,_4-_anthracenediyl)_diimino]_bis[2,_4,_6-_trimethyl-_, sodium salt (1:2) Smell Like?
This industrial chemical does not have a characterized odor profile suitable for fragrance applications. Its complex anthraquinone-derived structure suggests it would not possess desirable aromatic qualities for perfumery. The molecule is not designed for olfactory purposes but rather for its chemical functionality in industrial processes.
2D Molecular Structure
SMILES: [Na+].[Na+].CC1=CC(C)=C(C(C)=C1NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(NC2=C(C)C=C(C)C(=C2C)S([O-])(=O)=O)C=C1)S([O-])(=O)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
This sodium salt of a substituted benzenesulfonic acid features an anthraquinone diimino core with trimethyl benzenesulfonic acid substituents. The anthraquinone moiety provides electron-accepting properties while the sulfonate groups confer water solubility. Synthesis typically involves multi-step reactions starting from anthraquinone precursors, with final sulfonation and salt formation. The molecule’s industrial utility stems from its combination of aromatic character and ionic functionality.
Physical & Chemical Properties
| Appearance | Not characterized for fragrance use |
|---|---|
| Solubility | Likely water-soluble due to sulfonate groups |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|
Classic Accords
Tip: This compound is not suitable for perfumery applications.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not regulated by IFRA as it is not a fragrance material.
RIFM Assessment
Not evaluated by RIFM as it is not a fragrance ingredient.
Sustainability
As an industrial chemical with no fragrance applications, sustainability considerations focus on manufacturing process efficiency and waste management rather than renewable sourcing. The synthetic nature of this compound means it does not impact natural resources directly, but its production should follow responsible chemical industry practices for environmental protection.
Explore Benzenesulfonic acid, 3,_3'-_[(9,_10-_dihydro-_9,_10-_dioxo-_1,_4-_anthracenediyl)_diimino]_bis[2,_4,_6-_trimethyl-_, sodium salt (1:2)
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Ingredient Data Sheet
CAS 4474-24-2Physical Properties
| Molecular Weight | 678.7 g/mol🔬 PubChem |
| Boiling Point | 442 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| SMILES | CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)[O-])C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)[O-])C.[Na+].[Na+]🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | ketonearomaticamine💻 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: DTXSID2041705
Physical Properties
| Molecular Weight | 678.68 g/mol🔬 EPA CompTox |
| Density | 1.537 g/cm^3🔬 EPA CTX |
| Boiling Point | 442 °C📊 OPERA |
| Melting Point | 200 °C📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | -0.626 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.78 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.13 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.016 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 172.6 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 10 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 163.55 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.
