3-tert-Butylphenol (CAS 585-34-2) — Woody Base Note Fragrance Ingredient

ByThe Good Scents
Woody · Balsamic

3-tert-Butylphenol

CAS 585-34-2

Origin
synthetic
Note
Base
IFRA
Use with awareness
Data as of: Apr 2026

What Is 3-tert-Butylphenol?

3-tert-Butylphenol is a synthetic fragrance ingredient primarily used in industrial and functional fragrance applications. It’s found in products like detergents and air fresheners where its phenolic character provides stability. This molecule matters because it serves as a building block for more complex fragrance materials, though its direct use in fine perfumery is limited due to its strong phenolic odor profile.

Safety Profile

USE WITH AWARENESS
Generally safeUse with awarenessProfessional use
⚠ Potential skin sensitizer
⚠ Limited safety data available
CAS
585-34-2
Formula
Mixture
MW
Variable
Odor Family
Woody · Balsamic
Layer 1 · Enthusiast

What Does 3-tert-Butylphenol Smell Like?

3-tert-Butylphenol presents a sharp, medicinal phenolic character reminiscent of disinfectants with rubbery undertones. The initial impression is intensely chemical, evolving into a persistent tar-like aroma with leathery facets. In dilution, it reveals subtle smoky aspects but remains dominated by its harsh phenolic core throughout the dry down.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Layer 2

2D Molecular Structure

3-tert-Butylphenol

SMILES: CC(C)(C)C1=CC=CC(O)=C1

Chemistry, Properties & Perfumer Guide

The Chemistry

3-tert-Butylphenol belongs to the alkylphenol class, synthesized through Friedel-Crafts alkylation of phenol with isobutylene. The tert-butyl group creates significant steric hindrance, influencing both its chemical reactivity and odor properties. This substitution pattern makes it more stable than simpler phenols while maintaining characteristic phenolic odor notes.

Physical & Chemical Properties

Perfumer Guide

Note Position
Base
Volatility
Very low
Blending
Limited
ApplicationTypical %RangeNotes
Functional Fragrances0.1-0.5%Up to 1%Used for phenolic character
Fine FragranceTraceUp to 0.05%Rarely used directly

Classic Accords

+ Vanillin = Smoky vanilla + Birch Tar = Leather base

Tip: Use at minimal levels for phenolic effects in leather/smoke accords.

Alternatives & Comparisons

1
p-Cresol CAS 106-44-5

Less sterically hindered phenol with similar odor profile but greater volatility.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No specific IFRA restrictions, but phenolic materials generally require careful handling.

GHS Classification

H315 Skin irritation H319 Eye irritation H335 Respiratory irritation

RIFM Assessment

Limited RIFM assessment available due to specialized industrial use.

Sustainability

As a synthetic material, 3-tert-Butylphenol’s environmental impact depends on manufacturing processes. Its persistence in the environment is moderate due to the phenolic structure, requiring proper waste handling in production facilities.

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References

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

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    Ingredient Data Sheet

    CAS 585-34-2

    Physical Properties

    Molecular Weight150.22 g/mol🔬 PubChem
    LogP (Octanol-Water)3.3🔬 PubChem
    Boiling Point240.1 °C🔬 EPA CompTox
    Vapor Pressure0.02 mmHg @ 25°C📊 OPERA
    Flash Point109.5 °C🔬 EPA CompTox
    Involatility Index0.0018💻 Calculated
    log Kp (skin permeability)-1.273💻 Calculated
    SMILESCC(C)(C)C1=CC(=CC=C1)O🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassVery slow💻 Calculated
    Persistence Score3 / 5💻 Calculated

    Odor & Flavor

    Primary Descriptorsleatherphenolicspicy• leffingwell
    Functional Groupsphenolaromatic💻 RDKit

    Sensory Thresholds

    Odor Detection Threshold0.08 ppm📖 van Gemert
    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: DTXSID9044825

    Physical Properties

    Molecular Weight 150.221 g/mol🔬 EPA CompTox
    Density 0.986 g/cm^3📊 OPERA
    Boiling Point 240.05 °C🔬 EPA CTX
    Melting Point 42.864 °C🔬 EPA CTX
    Flash Point 109.55 °C🔬 EPA CTX
    Refractive Index 1.514 Dimensionless📊 OPERA
    Molar Volume 154.551 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 3.258 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 3.328 Log10 unitless📊 OPERA
    LogD (pH 7.4) 3.327 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 7.5 Log10 unitless📊 OPERA
    Water Solubility 0.014 mol/L🔬 EPA CTX
    Henry's Law Constant 0 atm-m3/mole🔬 EPA CTX

    Transport Properties

    Vapor Pressure 0.02 mmHg🔬 EPA CTX
    Viscosity 5.144 cP📊 OPERA
    Surface Tension 32.608 dyn/cm📊 OPERA
    Thermal Conductivity 131.562 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 20.23 Ų💻 Computed
    H-Bond Donors 1 count💻 Computed
    H-Bond Acceptors 1 count💻 Computed
    Rotatable Bonds 0 count💻 Computed
    Aromatic Rings 1 count💻 Computed
    Molar Refractivity 46.522 cm^3/mol📊 OPERA
    Polarizability 18.443 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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