1-(Methylamino)-4-(m-tolylamino)-9,10-anthraquinone (CAS 6408-50-0) — Woody N/A Note Fragrance Ingredient
1-(Methylamino)-4-(m-tolylamino)-9,10-anthraquinone
CAS 6408-50-0
What Is 1-(Methylamino)-4-(m-tolylamino)-9,10-anthraquinone?
This synthetic compound is a specialized ingredient primarily used in industrial applications and niche perfumery for creating unique color effects in fragrances. It’s rarely encountered by consumers directly but may appear in avant-garde artistic perfumes. Its significance lies in its ability to impart distinctive chromatic properties to fragrance formulations, though it’s not a traditional aromatic material.
Safety Profile
PROFESSIONAL USEWhat Does 1-(Methylamino)-4-(m-tolylamino)-9,10-anthraquinone Smell Like?
This compound is primarily valued for its chromatic properties rather than olfactory characteristics. It may exhibit faint chemical, phenolic notes with subtle metallic undertones. The aroma profile, when present, tends to remain linear without significant evolution, presenting a persistent, dry chemical character that lacks the complexity of traditional fragrance ingredients.
2D Molecular Structure
SMILES: CNC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(NC2=CC=CC(C)=C2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
1-(Methylamino)-4-(m-tolylamino)-9,10-anthraquinone belongs to the anthraquinone class of compounds, known for their vivid coloration properties. It’s synthesized through amination reactions of anthraquinone precursors with methylamine and m-toluidine derivatives. The molecule’s planar structure and extended conjugation system contribute to its chromatic characteristics. Being purely synthetic, it doesn’t occur in nature and is produced exclusively through controlled laboratory synthesis.
Physical & Chemical Properties
| Appearance | Solid powder |
|---|---|
| Color | Deep colored (typically red to violet) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial applications | <1% | Trace amounts | Primarily for color effects |
| Artistic perfumery | Not standard | Experimental use only | Limited to conceptual fragrances |
Classic Accords
Tip: Handle with care and verify regulatory status before considering any experimental use.
Alternatives & Comparisons
Alternative anthraquinone dye with better characterized properties for specialized coloration needs in formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA – not recognized as a fragrance material.
RIFM Assessment
No RIFM assessment available for this compound.
Sustainability
As a synthetic compound produced in controlled laboratory settings, environmental impact is limited to standard chemical manufacturing considerations. The material is not derived from petrochemical feedstocks but requires specialized synthesis pathways. Disposal should follow hazardous chemical protocols despite its relatively low toxicity profile.
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Ingredient Data Sheet
CAS 6408-50-0Physical Properties
| Molecular Weight | 342.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.9🔬 PubChem |
| Boiling Point | 406 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 199.1 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.6💻 Calculated |
| SMILES | CC1=CC(=CC=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O🔬 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: DTXSID7064318
Physical Properties
| Molecular Weight | 342.398 g/mol🔬 EPA CompTox |
| Density | 1.32 g/cm^3🔬 EPA CTX |
| Boiling Point | 476.638 °C📊 OPERA |
| Melting Point | 148.2 °C🔬 EPA CTX |
| Flash Point | 223.247 °C📊 OPERA |
| Refractive Index | 1.715 Dimensionless📊 OPERA |
| Molar Volume | 260.838 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.875 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.863 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.875 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.61 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 |
| Surface Tension | 64.765 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 58.2 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 3 count💻 Computed |
| Molar Refractivity | 102.477 cm^3/mol📊 OPERA |
| Polarizability | 40.625 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.
