9,10-Anthracenedione, 1,4-diamino-2,3-diphenoxy- (CAS 6408-72-6) — Citrus N/A Note Fragrance Ingredient
9,10-Anthracenedione, 1,4-diamino-2,3-diphenoxy-
CAS 6408-72-6
What Is 9,10-Anthracenedione, 1,4-diamino-2,3-diphenoxy-?
1,4-diamino-2,3-diphenoxy-9,10-anthracenedione is a synthetic dye compound primarily used in industrial applications. Consumers may encounter it in specialized inks or colorants, though it is not commonly found in consumer products. This anthraquinone derivative is valued for its intense color properties rather than fragrance applications. Its molecular structure makes it photostable and resistant to fading, which is important for long-lasting coloration in technical uses.
Safety Profile
PROFESSIONAL USEWhat Does 9,10-Anthracenedione, 1,4-diamino-2,3-diphenoxy- Smell Like?
This compound is not characterized by any significant odor profile, as it is primarily developed for its colorant properties rather than fragrance applications. The molecular structure suggests potential aromatic phenolic notes if volatilized, but the compound’s low volatility and high molecular weight prevent any notable olfactory characteristics from being perceptible in standard conditions.
2D Molecular Structure
SMILES: NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(N)C(OC2=CC=CC=C2)=C1OC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
1,4-diamino-2,3-diphenoxy-9,10-anthracenedione belongs to the anthraquinone class of compounds, known for their dye properties. The molecule features a central anthracenedione core with amino and phenoxy substituents that enhance its color intensity. Synthesis typically involves multi-step reactions starting from anthraquinone precursors, with careful control of substitution patterns. The diphenoxy groups contribute to the compound’s solubility profile while the diamino groups influence its chromophoric properties.
Physical & Chemical Properties
| Molecular Class | Anthraquinone derivative |
|---|---|
| Primary Use | Industrial dye |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Dyes | Specialized use | Formula-dependent | Not for fragrance applications |
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 evaluated by IFRA – industrial use only
RIFM Assessment
No RIFM assessment available – industrial chemical
Sustainability
As an industrial synthetic compound, environmental considerations focus on manufacturing waste streams and potential persistence. The anthraquinone structure may resist biodegradation. Proper disposal procedures should be followed to prevent environmental contamination. No natural sourcing alternatives exist for this specialized synthetic dye.
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Physicochemical Properties
DTXSID: DTXSID1064320
Physical Properties
| Molecular Weight | 422.44 g/mol🔬 EPA CompTox |
| Density | 0.996 g/cm^3🔬 EPA CTX |
| Boiling Point | 539.06 °C🔬 EPA CTX |
| Melting Point | 191.5 °C🔬 EPA CTX |
| Flash Point | 284.139 °C📊 OPERA |
| Refractive Index | 1.717 Dimensionless📊 OPERA |
| Molar Volume | 304.8 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.172 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.395 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.075 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.68 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 68.08 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 104.64 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 6 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 120.028 cm^3/mol📊 OPERA |
| Polarizability | 47.583 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.
