9,10-Anthracenedione, 1-amino-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-4-[(2,4,6-trimethylphenyl)amino]- (CAS 71701-33-2) — Citrus Not applicable Note Fragrance Ingredient
9,10-Anthracenedione, 1-amino-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-4-[(2,4,6-trimethylphenyl)amino]-
CAS 71701-33-2
What Is 9,10-Anthracenedione, 1-amino-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-4-[(2,4,6-trimethylphenyl)amino]-?
This synthetic compound is a specialized ingredient primarily used in industrial applications and niche fragrance formulations. Consumers are unlikely to encounter it directly in everyday products. Its significance lies in its role as a potential colorant or modifier in complex fragrance systems, though its use is highly specialized due to its chemical structure.
Safety Profile
PROFESSIONAL USEWhat Does 9,10-Anthracenedione, 1-amino-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-4-[(2,4,6-trimethylphenyl)amino]- Smell Like?
No specific odor data available for this compound. As a complex synthetic molecule, it is primarily valued for its chemical properties rather than olfactory characteristics. Its potential scent profile would require empirical evaluation by perfumers due to the lack of documented fragrance applications.
2D Molecular Structure
SMILES: CC1=CC(C)=C(NC2=CC(OC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)C(C)=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This anthracenedione derivative is a synthetic organic compound featuring multiple aromatic rings and functional groups. The molecule contains amino and phenoxy substituents on an anthracenedione core, with bulky alkyl groups contributing to its steric properties. Its complex structure suggests potential use as a dye intermediate rather than a fragrance ingredient. Synthesis would likely involve multi-step aromatic substitution reactions under controlled conditions.
Physical & Chemical Properties
| Molecular Weight | Not available |
|---|---|
| Physical State | No data |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Trace amounts | Specialized use only | Potential colorant applications |
Classic Accords
Tip: Consult material safety data before considering experimental use.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA due to industrial nature.
RIFM Assessment
No RIFM assessment available for this compound.
Sustainability
As a synthetic compound with no known natural occurrence, environmental impact would depend on manufacturing processes. The complex structure suggests potential persistence concerns, though specific ecotoxicological data is unavailable. Responsible disposal protocols should be followed for any laboratory quantities.
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Ingredient Data Sheet
CAS 71701-33-2Physical Properties
| Molecular Weight | 560.7 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 10.9🔬 PubChem |
| Boiling Point | 482 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 362.7 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 1.619💻 Calculated |
| SMILES | CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=CC=C(C=C5)C(C)(C)CC(C)(C)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | ketoneetheraromaticamine💻 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: DTXSID7072412
Physical Properties
| Molecular Weight | 560.738 g/mol🔬 EPA CompTox |
| Density | 1.161 g/cm^3📊 OPERA |
| Boiling Point | 581.758 °C📊 OPERA |
| Melting Point | 205.776 °C📊 OPERA |
| Flash Point | 330.117 °C📊 OPERA |
| Refractive Index | 1.627 Dimensionless📊 OPERA |
| Molar Volume | 479.562 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 9.338 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 8.233 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 9.098 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.75 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 | 51.014 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 81.42 Ų💻 Computed |
| H-Bond Donors | 2 count💻 Computed |
| H-Bond Acceptors | 5 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 4 count💻 Computed |
| Molar Refractivity | 170.082 cm^3/mol📊 OPERA |
| Polarizability | 67.426 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.
