Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate (CAS 94333-50-3) — Woody Top to middle Note Fragrance Ingredient

ByThe Good Scents
Woody · Citrus

Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate

CAS 94333-50-3

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

What Is Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate?

Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate is a synthetic fragrance ingredient used in modern perfumery. It contributes to fresh, woody, and slightly fruity accords. You might encounter it in contemporary colognes and body care products where a clean, uplifting character is desired.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ No major safety concerns reported
⚠ Limited safety data available
CAS
94333-50-3
Formula
Mixture
MW
Variable
Odor Family
Woody · Citrus
Layer 1 · Enthusiast

What Does Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate Smell Like?

This synthetic molecule offers a crisp, modern olfactory profile. Opens with a bright citrus-woody burst reminiscent of freshly peeled grapefruit zest over cedar shavings. The heart develops into a clean, slightly camphoraceous character with subtle floral undertones. Dry-down reveals a smooth, ambery woodiness with a whisper of ripe pear sweetness. Maintains excellent diffusion throughout its evolution, making it particularly useful for fresh masculine compositions.

Scent Profile
Layer 2

2D Molecular Structure

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester

SMILES: CCOC(=O)C1=C(CC)C(C)CCC1(C)C

Chemistry, Properties & Perfumer Guide

The Chemistry

Ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate belongs to the cyclohexene carboxylate ester class. As a synthetic material, it’s produced through esterification reactions of substituted cyclohexene carboxylic acids. The ethyl ester group enhances volatility while the trimethyl substitution pattern creates steric hindrance that influences both odor characteristics and stability. The molecule’s conformational flexibility allows it to interact with multiple olfactory receptors.

Physical & Chemical Properties

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (2-4 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance1-3%Up to 5%Fresh woody modifier
Functional Fragrance0.5-1%Up to 2%Clean note booster

Classic Accords

Tip: Use as a bridge between citrus top notes and woody base materials in fresh compositions.

Alternatives & Comparisons

1
Verdox CAS 1072-83-9

Similar woody-green character but with higher tenacity and more pronounced floral aspects.

2
Isobornyl acetate CAS 125-12-2

Offers comparable woody freshness but with more pronounced pine needle character.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

Not currently restricted by IFRA standards.

RIFM Assessment

No RIFM assessment publicly available for this material.

Sustainability

As a synthetic material, this compound is produced through controlled chemical processes with minimal environmental impact. Being petroleum-derived, its carbon footprint depends on manufacturing efficiency. Advantages include consistent quality and absence of natural resource depletion concerns compared to some natural materials.

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References

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

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    Ingredient Data Sheet

    CAS 94333-50-3

    Physical Properties

    Molecular Weight224.34 g/mol🔬 PubChem
    LogP (Octanol-Water)4🔬 PubChem
    Boiling Point255 °C🔬 EPA CompTox
    Vapor Pressure0.0562 mmHg @ 25°C📊 OPERA
    Flash Point109.7 °C🔬 EPA CompTox
    Involatility Index0.004💻 Calculated
    log Kp (skin permeability)-1.228💻 Calculated
    SMILESCCC1=C(C(CCC1C)(C)C)C(=O)OCC🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassVery slow💻 Calculated
    Persistence Score2.8 / 5💻 Calculated

    Odor & Flavor

    Functional Groupsesteretheralkene💻 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: DTXSID20869232

    Physical Properties

    Molecular Weight 224.344 g/mol🔬 EPA CompTox
    Density 0.92 g/cm^3📊 OPERA
    Boiling Point 265.339 °C📊 OPERA
    Melting Point 22.151 °C📊 OPERA
    Flash Point 116.5 °C📊 OPERA
    Refractive Index 1.451 Dimensionless📊 OPERA
    Molar Volume 245.829 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 4.802 Log10 unitless📊 OPERA
    LogD (pH 5.5) 4.802 Log10 unitless📊 OPERA
    LogD (pH 7.4) 4.802 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 6.91 Log10 unitless📊 OPERA
    Water Solubility 0 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.022 mmHg📊 OPERA
    Surface Tension 28.435 dyn/cm📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 26.3 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 2 count💻 Computed
    Rotatable Bonds 3 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 66.206 cm^3/mol📊 OPERA
    Polarizability 26.246 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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