3,4-Xylenol (CAS 95-65-8) — Balsamic Base Note Fragrance Ingredient

ByThe Good Scents
Balsamic · Woody

3,4-Xylenol

CAS 95-65-8

Origin
synthetic
Note
Base
IFRA
Professional use
Data as of: Apr 2026

What Is 3,4-Xylenol?

3,4-Xylenol is a synthetic aromatic compound primarily used in industrial applications and some niche fragrances. It’s rarely encountered by consumers directly but may appear in trace amounts in certain smoky or medicinal scents. This phenol derivative matters in perfumery for adding sharp, phenolic character to leather accords and smoke reconstructions.

Safety Profile

PROFESSIONAL USE
Generally safeUse with awarenessProfessional use
⚠ Skin irritant – requires dilution
✗ Not for home perfumery
CAS
95-65-8
Formula
Mixture
MW
Variable
Odor Family
Balsamic · Woody
Layer 1 · Enthusiast

What Does 3,4-Xylenol Smell Like?

3,4-Xylenol delivers a sharp, medicinal phenolic punch reminiscent of hospital antiseptics and tar. The initial blast is intensely smoky with rubbery undertones, evolving into a dry, woody phenolic character. At extreme dilution, it contributes leathery facets and a persistent medicinal dryness that lingers through the base notes.

Scent Profile
Layer 2

2D Molecular Structure

3,4-Dimethylphenol

SMILES: CC1=C(C)C=C(O)C=C1

Chemistry, Properties & Perfumer Guide

The Chemistry

3,4-Xylenol is a dimethylphenol with methyl groups at positions 3 and 4 on the benzene ring. Industrially produced through methylation of phenol or distillation of coal tar. The ortho-para directing methyl groups influence its reactivity. Unlike simpler phenols, xylenols exhibit greater steric hindrance affecting their solubility and volatility profiles.

Physical & Chemical Properties

Boiling Point227 °C
Melting Point62-65 °C

Perfumer Guide

Note Position
Base
Volatility
Very low (hours-days)
Blending
Specialized
ApplicationTypical %RangeNotes
Fine Fragrance0.01-0.1%Up to 0.5%Extreme dilution required
Functional Fragrance0.001-0.01%TraceIndustrial masking

Classic Accords

Tip: Always pre-dilute to 1% or less in alcohol before incorporating into blends.

Alternatives & Comparisons

1
Guaiacol CAS 90-05-1

Less harsh phenolic character, preferred for smoke accords where smoother profile desired.

2
p-Cresol CAS 106-44-5

Stronger phenolic note but with more fecal undertones, used in extreme dilution for animalic effects.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No specific IFRA restrictions but falls under general phenol limitations.

GHS Classification

H302 Harmful if swallowed H314 Causes severe skin burns

RIFM Assessment

Not currently evaluated by RIFM due to limited fragrance use.

Sustainability

Primarily petroleum-derived with significant environmental concerns in production. Limited natural occurrence makes sustainable sourcing impractical. Synthetic routes dominate but carry high energy costs.

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References

  1. PubChem Compound Summary for 3,4-Xylenol PubChem CID
  2. Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.

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

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Ingredient Data Sheet

CAS 95-65-8

Physical Properties

Molecular Weight122.16 g/mol🔬 PubChem
LogP (Octanol-Water)2.2🔬 PubChem
Boiling Point225 °C🔬 EPA CompTox
Vapor Pressure1 mmHg @ 25°C📊 OPERA
Flash Point94 °C🔬 EPA CompTox
Involatility Index0.0975💻 Calculated
log Kp (skin permeability)-1.883💻 Calculated
SMILESCC1=C(C=C(C=C1)O)C🔬 PubChem

Volatility & Performance

Fragrance NoteHeart💻 Calculated
Volatility ClassSlow💻 Calculated
Persistence Score0.5 / 5💻 Calculated

Odor & Flavor

Primary Descriptorsdry• leffingwell
Functional Groupsphenolaromatic💻 RDKit
3,4-Xylenol has a flat, dry odor.📖 Fenaroli

Sensory Thresholds

Odor Detection Threshold0.003 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: DTXSID4024062

Physical Properties

Molecular Weight 122.167 g/mol🔬 EPA CompTox
Density 0.983 g/cm^3🔬 EPA CTX
Boiling Point 226.017 °C🔬 EPA CTX
Melting Point 63.758 °C🔬 EPA CTX
Flash Point 97.05 °C🔬 EPA CTX
Refractive Index 1.54 Dimensionless📊 OPERA
Molar Volume 120.414 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 2.23 Log10 unitless🔬 EPA CTX
LogD (pH 5.5) 2.295 Log10 unitless📊 OPERA
LogD (pH 7.4) 2.295 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 6.07 Log10 unitless📊 OPERA
Water Solubility 0.039 mol/L🔬 EPA CTX
Henry's Law Constant 0 atm-m3/mole🔬 EPA CTX

Transport Properties

Vapor Pressure 0.038 mmHg🔬 EPA CTX
Viscosity 5.259 cP📊 OPERA
Surface Tension 36.648 dyn/cm📊 OPERA
Thermal Conductivity 143.965 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 37.784 cm^3/mol📊 OPERA
Polarizability 14.979 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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