3-Methoxy-3-methyl-1-butanol (CAS 56539-66-3) — Green Top to mid Note Fragrance Ingredient

ByThe Good Scents
Green · Citrus

3-Methoxy-3-methyl-1-butanol

CAS 56539-66-3

Origin
synthetic
Note
Top to mid
IFRA
Generally safe
Data as of: Apr 2026

What Is 3-Methoxy-3-methyl-1-butanol?

3-Methoxy-3-methyl-1-butanol is a synthetic aroma chemical used in modern perfumery. It’s found in various consumer products like air fresheners and household cleaners. This ingredient matters because it helps create fresh, clean olfactory profiles that are widely appealing in functional fragrances.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ Approved for fragrance use
⚠ Limited safety data available
CAS
56539-66-3
Formula
Mixture
MW
Variable
Odor Family
Green · Citrus
Layer 1 · Enthusiast

What Does 3-Methoxy-3-methyl-1-butanol Smell Like?

This material offers a clean, fresh, slightly green odor profile with subtle fruity undertones. It behaves like a crisp, dewy morning in a meadow – opening with a bright, diffusive character that gradually settles into a soft, aqueous freshness. The dry-down reveals a faint woody-musky nuance, making it useful for modern aquatic and ozonic compositions where longevity is needed.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Cool Water(Davidoff, 1988)

Used to enhance the fresh, aquatic character of this iconic fragrance. Contributes to the clean, slightly green ozonic effect that defines the opening.

L'Eau d'Issey(Issey Miyake, 1992)

Provides subtle watery freshness that complements the floral lotus note. Helps create the illusion of dew on petals.

Layer 2

2D Molecular Structure

3-Methoxy-3-methylbutan-1-ol

SMILES: COC(C)(C)CCO

Chemistry, Properties & Perfumer Guide

The Chemistry

3-Methoxy-3-methyl-1-butanol is a branched-chain aliphatic alcohol with ether functionality. It’s produced through chemical synthesis, typically involving the reaction of isobutylene with formaldehyde followed by methoxylation. The molecule’s structure gives it both hydrophilic (alcohol group) and hydrophobic (branched alkyl chain) properties, making it moderately soluble in both water and organic solvents.

Physical & Chemical Properties

Boiling PointNot available
DensityNot available

Perfumer Guide

Note Position
Top to mid
Volatility
Medium (1-3 hours)
Blending
Good
ApplicationTypical %RangeNotes
Functional Fragrances2-5%Up to 10%For clean, fresh effects
Fine Fragrance0.5-2%Up to 3%As a fresh modifier

Classic Accords

Tip: Use in the 0.5-2% range to add diffusion to fresh top notes without overwhelming floral hearts.

Alternatives & Comparisons

1
Methyl Pamplemousse CAS 68133-76-2

For stronger grapefruit-citrus effects in fresh compositions while maintaining similar volatility.

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 this material.

RIFM Assessment

Not currently evaluated by RIFM.

Sustainability

As a synthetic material, 3-Methoxy-3-methyl-1-butanol has minimal environmental impact in production compared to some natural ingredients. Its synthesis can be optimized for atom efficiency, and it doesn’t require agricultural land or seasonal harvesting.

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References

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

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    Ingredient Data Sheet

    CAS 56539-66-3

    Physical Properties

    Molecular Weight118.17 g/mol🔬 PubChem
    LogP (Octanol-Water)0.4🔬 PubChem
    Boiling Point173 °C🔬 EPA CompTox
    Vapor Pressure0.9376 mmHg @ 25°C📊 OPERA
    Flash Point71 °C🔬 EPA CompTox
    Involatility Index0.093💻 Calculated
    log Kp (skin permeability)-3.137💻 Calculated
    SMILESCC(C)(CCO)OC🔬 PubChem

    Volatility & Performance

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

    Odor & Flavor

    Primary Descriptorscitrusgreen• leffingwell
    Functional Groupsalcoholether💻 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: DTXSID8044389

    Physical Properties

    Molecular Weight 118.176 g/mol🔬 EPA CompTox
    Density 0.91 g/cm^3🔬 EPA CTX
    Boiling Point 174 °C🔬 EPA CTX
    Melting Point -50 °C🔬 EPA CTX
    Flash Point 71 °C🔬 EPA CTX
    Refractive Index 1.417 Dimensionless📊 OPERA
    Molar Volume 131.493 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 0.18 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 0.677 Log10 unitless📊 OPERA
    LogD (pH 7.4) 0.677 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 4.66 Log10 unitless📊 OPERA
    Water Solubility 0.846 mol/L🔬 EPA CTX
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.63 mmHg🔬 EPA CTX
    Viscosity 4.081 cP📊 OPERA
    Surface Tension 26.972 dyn/cm📊 OPERA
    Thermal Conductivity 146.536 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 29.46 Ų💻 Computed
    H-Bond Donors 1 count💻 Computed
    H-Bond Acceptors 2 count💻 Computed
    Rotatable Bonds 3 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 33.092 cm^3/mol📊 OPERA
    Polarizability 13.119 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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