9,10-Anthracenedione, 1,4-bis(butylamino)- (CAS 17354-14-2) — Citrus N/A Note Fragrance Ingredient
9,_10-_Anthracenedione, 1,_4-_bis(butylamino)_-
CAS 17354-14-2
What Is 9,_10-_Anthracenedione, 1,_4-_bis(butylamino)_-?
1,4-bis(butylamino)-9,10-anthracenedione is a synthetic dye compound primarily used in industrial applications. Consumers may encounter it in specialized inks or as a colorant in certain plastics. This anthraquinone derivative matters for its unique chromatic properties, though it has limited direct consumer fragrance applications due to its synthetic nature and industrial focus.
Safety Profile
PROFESSIONAL USEWhat Does 9,_10-_Anthracenedione, 1,_4-_bis(butylamino)_- Smell Like?
This anthraquinone derivative exhibits minimal olfactory characteristics, presenting primarily as a neutral chemical odor with faint waxy undertones. The scent profile lacks distinct top/heart/base evolution, remaining consistently flat with a dry-down that suggests synthetic hydrocarbons. No notable fragrance qualities emerge during evaporation.
2D Molecular Structure
SMILES: CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1,4-bis(butylamino)-9,10-anthracenedione belongs to the anthraquinone dye class, synthesized through nucleophilic substitution reactions on anthraquinone precursors. The butylamino groups confer solubility in organic solvents while maintaining the chromophore’s stability. Industrial synthesis typically involves high-temperature reactions with butylamine under controlled conditions.
Physical & Chemical Properties
| Color | Dark crystalline solid |
|---|---|
| Primary Use | Industrial dye |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | N/A | N/A | Specialized colorant applications only |
Classic Accords
Tip: Not recommended for fragrance applications due to industrial nature.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA – industrial compound outside fragrance scope.
RIFM Assessment
No RIFM assessment – industrial material.
Sustainability
This synthetic compound is produced through petrochemical routes with standard industrial environmental controls. No known natural sources exist. Lifecycle considerations focus on industrial waste management rather than cosmetic sustainability metrics.
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Physicochemical Properties
DTXSID: DTXSID5044605
Physical Properties
| Molecular Weight | 350.462 g/mol🔬 EPA CompTox |
| Density | 0.787 g/cm^3🔬 EPA CTX |
| Boiling Point | 472.293 °C📊 OPERA |
| Melting Point | 121.5 °C🔬 EPA CTX |
| Flash Point | 212.231 °C📊 OPERA |
| Refractive Index | 1.63 Dimensionless📊 OPERA |
| Molar Volume | 297.019 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.458 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.004 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.445 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.56 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 | 54.86 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 | 8 count💻 Computed |
| Aromatic Rings | 2 count💻 Computed |
| Molar Refractivity | 105.685 cm^3/mol📊 OPERA |
| Polarizability | 41.897 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.
