Furfuryl thioacetate (CAS 13678-68-7) — Sweet Top to middle Note Fragrance Ingredient

ByThe Good Scents
Sweet · Woody

Furfuryl thioacetate

CAS 13678-68-7

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

What Is Furfuryl thioacetate?

Furfuryl thioacetate is a synthetic fragrance compound rarely encountered in consumer products. It’s primarily used by professional perfumers for creating roasted, coffee-like nuances. This ingredient matters because it provides an authentic roasted note at trace levels, enhancing gourmand and coffee-themed fragrances without overwhelming compositions.

Safety Profile

PROFESSIONAL USE
Generally safeUse with awarenessProfessional use
⚠ Limited safety data – professional use recommended
⚡ Potent odor – handle with dilution
CAS
13678-68-7
Formula
Mixture
MW
Variable
Odor Family
Sweet · Woody
Layer 1 · Enthusiast

What Does Furfuryl thioacetate Smell Like?

Furfuryl thioacetate delivers an intensely roasted coffee character with sulfurous undertones, reminiscent of freshly ground espresso beans with a burnt sugar edge. The opening is sharp and diffusive, evolving into a warm, nutty heart reminiscent of roasted hazelnuts. In drydown, it leaves a persistent dark chocolate nuance with faint smoky traces. Used sparingly, it adds remarkable depth to gourmand compositions, though overdosing can introduce unpleasant burnt rubber aspects.

Scent Profile
Layer 2

2D Molecular Structure

S-Furfuryl thioacetate

SMILES: CC(=O)SCC1=CC=CO1

Chemistry, Properties & Perfumer Guide

The Chemistry

Furfuryl thioacetate is an organosulfur compound belonging to the thioester class. It’s synthesized through the reaction of furfuryl alcohol with thioacetic acid. The molecule features a furan ring substituted with a thioacetate group, which contributes to its potent roasted odor characteristics. Its molecular structure allows for high volatility while maintaining good persistence in fragrance compositions.

Physical & Chemical Properties

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (1-3 hours)
Blending
Challenging
ApplicationTypical %RangeNotes
Fine Fragrance0.01-0.1%Up to 0.5%Extremely powerful – use sparingly
Functional Fragrance0.001-0.01%Up to 0.05%For coffee-themed products

Classic Accords

Tip: Always pre-dilute to 1% or lower before incorporating into blends due to extreme potency.

Alternatives & Comparisons

1
Furfuryl Mercaptan CAS 98-02-2

More aggressive coffee-roasted character with stronger sulfurous notes, used when maximum impact is desired.

2
2-Acetylpyrazine CAS 22047-25-2

Provides roasted nuances without sulfurous aspects, better for delicate applications.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No IFRA restrictions currently apply to furfuryl thioacetate.

RIFM Assessment

No RIFM assessment currently available for this material.

Sustainability

As a synthetic material, furfuryl thioacetate’s production is not dependent on agricultural resources. However, its synthesis requires petrochemical feedstocks. Responsible manufacturers implement green chemistry principles to minimize environmental impact during production.

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References

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

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    Ingredient Data Sheet

    CAS 13678-68-7

    Physical Properties

    Molecular Weight156.2 g/mol🔬 PubChem
    LogP (Octanol-Water)1.3🔬 PubChem
    Boiling Point90 °C🔬 EPA CompTox
    log Kp (skin permeability)-2.73💻 Calculated
    SMILESCC(=O)SCC1=CC=CO1🔬 PubChem

    Volatility & Performance

    Fragrance NoteTop💻 Calculated

    Odor & Flavor

    Primary Descriptorsburntgarlicroasted• leffingwell
    Functional Groupsaromatic💻 RDKit
    Furfuryl thioacetate has a burnt, roasted odor. -📖 Fenaroli

    Regulatory Status

    IOFI ClassificationNature Identical📖 Fenaroli
    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: DTXSID5047661

    Physical Properties

    Molecular Weight 156.2 g/mol🔬 EPA CompTox
    Density 1.161 g/cm^3🔬 EPA CTX
    Boiling Point 211.5 °C🔬 EPA CTX
    Melting Point 43.234 °C📊 OPERA
    Flash Point 79.606 °C📊 OPERA
    Refractive Index 1.527 Dimensionless📊 OPERA
    Molar Volume 132.641 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 1.98 Log10 unitless📊 OPERA
    LogD (pH 5.5) 1.98 Log10 unitless📊 OPERA
    LogD (pH 7.4) 1.98 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 5.08 Log10 unitless📊 OPERA
    Water Solubility 0.069 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.106 mmHg📊 OPERA
    Viscosity 3.219 cP📊 OPERA
    Surface Tension 39.896 dyn/cm📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 30.21 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 3 count💻 Computed
    Rotatable Bonds 2 count💻 Computed
    Aromatic Rings 1 count💻 Computed
    Molar Refractivity 40.761 cm^3/mol📊 OPERA
    Polarizability 16.159 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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