9,10-Anthracenedione, 1,4-bis[(4-methylphenyl)amino]- (CAS 128-80-3) — Citrus N/A Note Fragrance Ingredient

ByThe Good Scents
Citrus · Floral

9,10-Anthracenedione, 1,4-bis[(4-methylphenyl)amino]-

CAS 128-80-3

Origin
synthetic
Note
N/A
IFRA
Professional use
Data as of: Apr 2026

What Is 9,10-Anthracenedione, 1,4-bis[(4-methylphenyl)amino]-?

9,10-Anthracenedione is a synthetic dye used in industrial applications, not typically found in consumer fragrances. It’s primarily encountered in textiles and plastics. This compound matters because it represents a class of anthraquinone derivatives with potential niche applications in creating unique visual effects in specialty products.

Safety Profile

PROFESSIONAL USE
Generally safeUse with awarenessProfessional use
⚠ Industrial chemical – not for consumer products
✗ Not approved for cosmetic use
CAS
128-80-3
Formula
Mixture
MW
Variable
Odor Family
Citrus · Floral
Layer 1 · Enthusiast

What Does 9,10-Anthracenedione, 1,4-bis[(4-methylphenyl)amino]- Smell Like?

This compound is not known for its olfactory properties. As an industrial dye, its primary characteristics are visual rather than aromatic. The molecule’s structure suggests it would not contribute significantly to fragrance profiles, being more valued for its color properties in non-perfume applications.

Layer 2

2D Molecular Structure

D & C Green No. 6

SMILES: CC1=CC=C(NC2=CC=C(NC3=CC=C(C)C=C3)C3=C2C(=O)C2=C(C=CC=C2)C3=O)C=C1

Chemistry, Properties & Perfumer Guide

The Chemistry

9,10-Anthracenedione derivatives are synthetic compounds belonging to the anthraquinone class. This specific variant features substituted amino groups at the 1 and 4 positions. The molecule’s planar structure and conjugated system account for its dye properties. Industrial synthesis typically involves reactions of anthraquinone with appropriate amine precursors under controlled conditions.

Physical & Chemical Properties

AppearanceSolid powder
ColorDepends on specific derivative

Perfumer Guide

Note Position
N/A
Volatility
N/A
Blending
N/A
ApplicationTypical %RangeNotes
IndustrialN/AN/ANot for fragrance use

Classic Accords

Tip: This compound is not suitable for fragrance formulation.

Alternatives & Comparisons

Layer 3

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 – industrial chemical.

Sustainability

As an industrial dye, sustainability considerations focus on manufacturing processes and waste management. Synthetic production allows controlled quality but requires careful handling of chemical precursors and byproducts.

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References

    Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.

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    Ingredient Data Sheet

    CAS 128-80-3

    Physical Properties

    Molecular Weight418.5 g/mol🔬 PubChem
    LogP (Octanol-Water)7.8🔬 PubChem
    Boiling Point483 °C🔬 EPA CompTox
    Vapor Pressure0 mmHg @ 25°C📊 OPERA
    Flash Point197 °C🔬 EPA CompTox
    log Kp (skin permeability)0.285💻 Calculated
    SMILESCC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C)C(=O)C5=CC=CC=C5C3=O🔬 PubChem

    Volatility & Performance

    Fragrance NoteBase💻 Calculated

    Odor & Flavor

    Functional Groupsketonearomaticamine💻 RDKit
    Data Sources & Attribution
    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: DTXSID9044376

    Physical Properties

    Molecular Weight 418.496 g/mol🔬 EPA CompTox
    Density 0.301 g/cm^3🔬 EPA CTX
    Boiling Point 554.064 °C📊 OPERA
    Melting Point 218.357 °C🔬 EPA CTX
    Flash Point 158.8 °C🔬 EPA CTX
    Refractive Index 1.714 Dimensionless📊 OPERA
    Molar Volume 323.698 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 4.429 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 5.851 Log10 unitless📊 OPERA
    LogD (pH 7.4) 5.851 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 9.72 Log10 unitless📊 OPERA
    Water Solubility 0.002 mol/L🔬 EPA CTX
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0 mmHg📊 OPERA
    Surface Tension 63.014 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 4 count💻 Computed
    Aromatic Rings 4 count💻 Computed
    Molar Refractivity 127.067 cm^3/mol📊 OPERA
    Polarizability 50.373 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.

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