Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt (CAS 4430-18-6) — Citrus N/A Note Fragrance Ingredient

ByThe Good Scents
Citrus · Floral

Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt

CAS 4430-18-6

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

What Is Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt?

Benzenesulfonic acid derivatives are industrial chemicals rarely encountered by consumers. They appear in specialized dyes and chemical processes. Understanding their properties matters for professionals handling these compounds safely, as they can have specific reactivity profiles and require proper handling protocols.

Safety Profile

PROFESSIONAL USE
Generally safeUse with awarenessProfessional use
⚠ Industrial chemical – not for consumer products
⚠ Requires professional handling
CAS
4430-18-6
Formula
Mixture
MW
Variable
Odor Family
Citrus · Floral
Layer 1 · Enthusiast

What Does Benzenesulfonic acid, 2-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]-5-methyl-, monosodium salt Smell Like?

This industrial chemical is not characterized by notable olfactory properties. As a functional synthetic intermediate, it lacks the volatile organic structure typically associated with fragrance materials. Professionals should refer to material safety data sheets rather than olfactory descriptors for handling guidance.

Layer 2

2D Molecular Structure

C.I. Acid Violet 43

SMILES: [Na+].CC1=CC=C(NC2=CC=C(O)C3=C2C(=O)C2=CC=CC=C2C3=O)C(=C1)S([O-])(=O)=O

Chemistry, Properties & Perfumer Guide

The Chemistry

This benzenesulfonic acid derivative belongs to a class of anthraquinone-based synthetic intermediates. Its structure features a sulfonic acid group and anthraquinone moiety, making it useful in specialized dye synthesis. The compound is produced through controlled sulfonation reactions under industrial conditions.

Physical & Chemical Properties

AppearanceNot specified
Molecular WeightNot available

Perfumer Guide

Note Position
N/A
Volatility
N/A
Blending
N/A
ApplicationTypical %RangeNotes
IndustrialN/AN/ASpecialty chemical intermediate

Classic Accords

Tip: This material is not used in fragrance applications.

Alternatives & Comparisons

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

General reference only. Consult current IFRA Standards Library before formulating.

IFRA Status

Not regulated by IFRA – industrial chemical outside fragrance scope.

RIFM Assessment

Not assessed by RIFM – industrial chemical application.

Sustainability

This synthetic compound is produced in controlled industrial processes. Environmental impact depends on specific manufacturing practices and waste stream management. Proper disposal procedures should be followed according to local regulations.

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References

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

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    Ingredient Data Sheet

    CAS 4430-18-6

    Physical Properties

    Molecular Weight431.4 g/mol🔬 PubChem
    Boiling Point454 °C🔬 EPA CompTox
    Vapor Pressure0 mmHg @ 25°C📊 OPERA
    Flash Point185.3 °C🔬 EPA CompTox
    SMILESCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+]🔬 PubChem

    Volatility & Performance

    Fragrance NoteBase💻 Calculated

    Odor & Flavor

    Functional Groupsketonephenolaromaticamine💻 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: DTXSID6041717

    Physical Properties

    Molecular Weight 431.39 g/mol🔬 EPA CompTox
    Density 1.64 g/cm^3🔬 EPA CTX
    Boiling Point 454 °C📊 OPERA
    Melting Point 206 °C📊 OPERA
    Flash Point 185.3 °C🔬 EPA CTX

    Partition & Solubility

    LogP (Octanol-Water) -0.66 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 3.2 Log10 unitless📊 OPERA
    LogD (pH 7.4) 2.9 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 9.43 Log10 unitless📊 OPERA
    Water Solubility 0.004 mol/L🔬 EPA CTX
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0 mmHg📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 123.6 Ų💻 Computed
    H-Bond Donors 2 count💻 Computed
    H-Bond Acceptors 7 count💻 Computed
    Rotatable Bonds 3 count💻 Computed
    Aromatic Rings 3 count💻 Computed
    Molar Refractivity 103.84 cm^3/mol💻 Computed

    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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