3-(Methylthio)-1-hexanol (CAS 51755-66-9) — Sweet Top to middle Note Fragrance Ingredient

ByThe Good Scents
Sweet · Citrus

3-(Methylthio)-1-hexanol

CAS 51755-66-9

Origin
synthetic
Note
Top to middle
IFRA
Use with awareness
Data as of: Apr 2026

What Is 3-(Methylthio)-1-hexanol?

3-(Methylthio)-1-hexanol is a synthetic fragrance ingredient that adds a tropical, fruity-sulfurous character to perfumes. It’s often found in modern fruity-floral and tropical fragrances. This molecule is prized for its ability to create realistic, juicy fruit effects at low concentrations, particularly in pineapple and passionfruit accords.

Safety Profile

USE WITH AWARENESS
Generally safeUse with awarenessProfessional use
✓ IFRA-approved for fragrance use
⚠ Use caution in high concentrations
CAS
51755-66-9
Formula
Mixture
MW
Variable
Odor Family
Sweet · Citrus
Layer 1 · Enthusiast

What Does 3-(Methylthio)-1-hexanol Smell Like?

3-(Methylthio)-1-hexanol bursts with an intense, tropical fruit explosion – imagine overripe pineapple dripping with juice, with a subtle sulfurous edge like fresh passionfruit seeds. The initial punch gradually softens into a more rounded, sweet-hexanol character, leaving a lingering impression of exotic orchards. At ultra-dilute levels, it creates an astonishingly realistic pineapple skin effect that perfumers treasure for tropical compositions.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Angel(Mugler, 1992)

Used to enhance the tropical fruit facets of the revolutionary gourmand accord, adding depth to the pineapple and passionfruit notes that play against the patchouli-chocolate base.

Aventus(Creed, 2010)

Contributes to the sparkling pineapple top note, providing realism and juicy intensity that makes this masculine fragrance instantly recognizable.

Layer 2

2D Molecular Structure

3-(Methylsulfanyl)hexan-1-ol

SMILES: CCCC(CCO)SC

Chemistry, Properties & Perfumer Guide

The Chemistry

3-(Methylthio)-1-hexanol belongs to the sulfur-containing alcohols class, specifically a thioether alcohol. While not found in nature, it mimics tropical fruit volatiles. Synthesized through nucleophilic substitution of 1-hexanol with methyl mercaptan under basic conditions. The sulfur atom’s lone pair electrons contribute to its powerful odor characteristics at extremely low thresholds (detectable at ppb levels).

Physical & Chemical Properties

AppearanceColorless to pale yellow liquid
Odor ThresholdExtremely low (ppb range)

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (1-3 hours)
Blending
Excellent with fruity and floral materials
ApplicationTypical %RangeNotes
Fine Fragrance0.01-0.1%Up to 0.5%Powerful effect at trace levels
Functional Fragrance0.001-0.01%Up to 0.05%Used for tropical fruit effects

Classic Accords

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

Alternatives & Comparisons

1
Allyl Caproate CAS 123-68-2

For a cleaner pineapple effect without sulfurous nuances, though less complex and natural-smelling.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No specific restrictions under current IFRA standards (Amendment 49).

RIFM Assessment

Evaluated by RIFM and considered safe for use at current industry levels.

Sustainability

As a synthetic material, production is not dependent on agricultural cycles. Typical synthesis routes use petrochemical feedstocks, though green chemistry approaches are being explored to reduce environmental impact of sulfur-containing compound production.

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References

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

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    Physicochemical Properties

    DTXSID: DTXSID10866215

    Physical Properties

    Molecular Weight 148.26 g/mol🔬 EPA CompTox
    Density 0.965 g/cm^3🔬 EPA CTX
    Boiling Point 187.719 °C📊 OPERA
    Melting Point -32.14 °C📊 OPERA
    Flash Point 103.924 °C📊 OPERA
    Refractive Index 1.476 Dimensionless📊 OPERA
    Molar Volume 155.935 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 2.5 Log10 unitless📊 OPERA
    LogD (pH 5.5) 2.5 Log10 unitless📊 OPERA
    LogD (pH 7.4) 2.5 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 6.83 Log10 unitless📊 OPERA
    Water Solubility 0.145 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.399 mmHg📊 OPERA
    Viscosity 8.222 cP📊 OPERA
    Surface Tension 32.476 dyn/cm📊 OPERA
    Thermal Conductivity 140.483 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 20.23 Ų💻 Computed
    H-Bond Donors 1 count💻 Computed
    H-Bond Acceptors 2 count💻 Computed
    Rotatable Bonds 5 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 43.97 cm^3/mol📊 OPERA
    Polarizability 17.431 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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