3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- (CAS 21690-43-7) — Green Top to Heart Note Fragrance Ingredient

ByThe Good Scents
Green · Woody

3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)-

CAS 21690-43-7

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

What Is 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)-?

3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- is a synthetic fragrance ingredient used in modern perfumery. It is found in various fine fragrances and personal care products. This molecule contributes unique olfactory characteristics that enhance complexity in fragrance compositions.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ Safe in regulated products
⚠ Check IFRA guidelines for usage limits
CAS
21690-43-7
Formula
Mixture
MW
Variable
Odor Family
Green · Woody
Layer 1 · Enthusiast

What Does 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- Smell Like?

This synthetic molecule offers a fresh, green, and slightly woody aroma with subtle citrus undertones. Its top note is crisp and invigorating, evolving into a heart that balances green and woody facets. The dry-down reveals a clean, slightly musky base, making it versatile in modern fragrances.

Scent Profile
Layer 2

2D Molecular Structure

4-(4-Methyl-3-penten-1-yl)-3-cyclohexene-1-carbonitrile

SMILES: CC(C)=CCCC1=CCC(CC1)C#N

Chemistry, Properties & Perfumer Guide

The Chemistry

3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- is a synthetic nitrile compound used in perfumery. It belongs to the cyclohexene carbonitrile class, known for their green and woody olfactory profiles. The molecule is synthesized through catalytic processes involving cyclohexene derivatives and nitrile groups.

Physical & Chemical Properties

Perfumer Guide

Note Position
Top to Heart
Volatility
Medium (1-3 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance1-5%Up to 10%Adds green woody complexity
Personal Care0.5-2%Up to 5%Used for fresh accords

Classic Accords

Tip: Use in small amounts to enhance green and woody facets without overpowering the composition.

Alternatives & Comparisons

1
Verdox CAS 88-41-5

A green woody alternative with similar olfactory properties but higher stability.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No specific IFRA restrictions currently apply.

RIFM Assessment

No specific RIFM assessment found.

Sustainability

This synthetic ingredient is produced in controlled laboratory settings, minimizing environmental impact compared to natural extracts. Its synthesis avoids reliance on natural resources, making it a sustainable choice for modern perfumery.

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References

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

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    Ingredient Data Sheet

    CAS 21690-43-7

    Physical Properties

    Molecular Weight189.3 g/mol🔬 PubChem
    LogP (Octanol-Water)3.2🔬 PubChem
    Boiling Point258 °C🔬 EPA CompTox
    Vapor Pressure0.1175 mmHg @ 25°C📊 OPERA
    Flash Point111 °C🔬 EPA CompTox
    Involatility Index0.0092💻 Calculated
    log Kp (skin permeability)-1.583💻 Calculated
    SMILESCC(=CCCC1=CCC(CC1)C#N)C🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassVery slow💻 Calculated
    Persistence Score1.8 / 5💻 Calculated

    Odor & Flavor

    Functional Groupsalkene💻 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: DTXSID90865009

    Physical Properties

    Molecular Weight 189.302 g/mol🔬 EPA CompTox
    Density 0.913 g/cm^3📊 OPERA
    Boiling Point 285.27 °C📊 OPERA
    Melting Point 13.247 °C📊 OPERA
    Flash Point 119.043 °C📊 OPERA
    Refractive Index 1.491 Dimensionless📊 OPERA
    Molar Volume 205.309 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 3.31 Log10 unitless📊 OPERA
    LogD (pH 5.5) 3.31 Log10 unitless📊 OPERA
    LogD (pH 7.4) 3.31 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 0.04 mmHg📊 OPERA
    Viscosity 4.852 cP📊 OPERA
    Surface Tension 32.947 dyn/cm📊 OPERA
    Thermal Conductivity 146.891 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 23.79 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 1 count💻 Computed
    Rotatable Bonds 3 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 59.477 cm^3/mol📊 OPERA
    Polarizability 23.578 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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