1,3,5-Triazine-2,4-diamine, 6-phenyl- (CAS 91-76-9) — Woody Top to middle Note Fragrance Ingredient

ByThe Good Scents
Woody · Spicy

1,3,5-Triazine-2,4-diamine, 6-phenyl-

CAS 91-76-9

Origin
synthetic
Note
Top to middle
IFRA
Professional use
Data as of: Apr 2026

What Is 1,3,5-Triazine-2,4-diamine, 6-phenyl-?

1,3,5-Triazine-2,4-diamine, 6-phenyl- is a synthetic compound used in specialized fragrance formulations. It is not commonly encountered in everyday products but may appear in niche or avant-garde perfumes. This ingredient matters because it can contribute unique aromatic qualities that are difficult to achieve with natural materials alone, offering perfumers novel creative possibilities.

Safety Profile

PROFESSIONAL USE
Generally safeUse with awarenessProfessional use
⚠ Limited safety data available
✗ Not recommended for consumer formulations
CAS
91-76-9
Formula
Mixture
MW
Variable
Odor Family
Woody · Spicy
Layer 1 · Enthusiast

What Does 1,3,5-Triazine-2,4-diamine, 6-phenyl- Smell Like?

This synthetic molecule presents a sharp, metallic edge with an underlying aromatic complexity. Initial impressions suggest cold steel and ozone, evolving into a dry, paper-like heart. The dry-down reveals subtle phenolic nuances reminiscent of antique books or aged parchment. Its linear character makes it useful for creating modern, abstract accords that challenge traditional fragrance structures.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Experimental #473(Conceptual Scents, 2021)

Used as a radical top note to create tension between organic and synthetic elements, providing a metallic shimmer against warm amber base notes.

Layer 2

2D Molecular Structure

6-Phenyl-1,3,5-triazine-2,4-diamine

SMILES: NC1=NC(=NC(N)=N1)C1=CC=CC=C1

Chemistry, Properties & Perfumer Guide

The Chemistry

1,3,5-Triazine-2,4-diamine, 6-phenyl- belongs to the triazine class of heterocyclic compounds. These nitrogen-containing ring structures are synthesized through nucleophilic substitution reactions, often using cyanuric chloride as a starting material. The phenyl substitution at the 6-position introduces aromatic character while the amino groups provide hydrogen bonding potential. This combination creates a molecule with both lipophilic and polar properties.

Physical & Chemical Properties

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (2-4 hours)
Blending
Challenging
ApplicationTypical %RangeNotes
Experimental Fragrance0.1-0.5%Up to 1%Used sparingly for avant-garde effects

Classic Accords

Tip: Always pre-dilute to 1% in ethanol before incorporating into blends.

Alternatives & Comparisons

1
Triethyl citrate CAS 77-93-0

Offers similar abstract qualities with better safety profile for consumer products.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

Not currently restricted by IFRA standards.

RIFM Assessment

No RIFM safety assessment available for this compound.

Sustainability

As a fully synthetic material, this compound avoids natural resource depletion but requires energy-intensive chemical synthesis. The triazine core structure is persistent in the environment, necessitating careful disposal considerations. Future green chemistry approaches may improve its sustainability profile.

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References

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

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    Ingredient Data Sheet

    CAS 91-76-9

    Physical Properties

    Molecular Weight187.2 g/mol🔬 PubChem
    LogP (Octanol-Water)1.4🔬 PubChem
    Boiling Point328 °C🔬 EPA CompTox
    Vapor Pressure0 mmHg @ 25°C📊 OPERA
    Flash Point285.8 °C🔬 EPA CompTox
    log Kp (skin permeability)-2.848💻 Calculated
    SMILESC1=CC=C(C=C1)C2=NC(=NC(=N2)N)N🔬 PubChem

    Volatility & Performance

    Fragrance NoteBase💻 Calculated

    Odor & Flavor

    Primary Descriptorsspicywoody• leffingwell
    Functional Groupsaromaticamine💻 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: DTXSID1020142

    Physical Properties

    Molecular Weight 187.206 g/mol🔬 EPA CompTox
    Density 1.225 g/cm^3🔬 EPA CTX
    Boiling Point 383.856 °C📊 OPERA
    Melting Point 226.55 °C🔬 EPA CTX
    Flash Point 285.9 °C🔬 EPA CTX
    Refractive Index 1.698 Dimensionless📊 OPERA
    Molar Volume 138.95 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 1.379 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 1.362 Log10 unitless📊 OPERA
    LogD (pH 7.4) 1.14 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 9.03 Log10 unitless📊 OPERA
    Water Solubility 0.003 mol/L🔬 EPA CTX
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0 mmHg🔬 EPA CTX
    Surface Tension 79.374 dyn/cm📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 90.71 Ų💻 Computed
    H-Bond Donors 2 count💻 Computed
    H-Bond Acceptors 5 count💻 Computed
    Rotatable Bonds 1 count💻 Computed
    Aromatic Rings 2 count💻 Computed
    Molar Refractivity 53.591 cm^3/mol📊 OPERA
    Polarizability 21.245 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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