Ligustral (CAS 68039-49-6) — Green Top Note Fragrance Ingredient

ByThe Good Scents




Ligustral

CAS 68039-49-6

Origin
Note
IFRA
Generally safe
Data as of: Mar 2026

What Is Ligustral?

Ligustral is a synthetic fragrance ingredient prized for its fresh, green, and slightly floral character. You’ll encounter it in modern perfumes, especially those aiming for crisp, naturalistic green notes. This molecule matters because it captures the essence of spring leaves and lily-of-the-valley without using natural extracts, making fragrances more sustainable.

Safety Profile

GENERALLY SAFE

Generally safeUse with awarenessProfessional use
✓ IFRA compliant
✓ No known phototoxicity
CAS
68039-49-6
Formula
Mixture
MW
Variable
Odor Family
Layer 1 · Enthusiast

What Does Ligustral Smell Like?

Ligustral bursts with the crispness of freshly crushed galbanum leaves, evolving into a dewy floralcy reminiscent of lily-of-the-valley petals at dawn. Its green sharpness mellows into a clean, aquatic-like freshness, with a subtle metallic edge that gives structure. Unlike natural muguet extracts, it maintains remarkable tenacity as a top note, drying down to a soft green musk that lingers like morning fog on grass.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Diorissimo(Christian Dior, 1956)

Used as a modern alternative to natural lily-of-the-valley absolutes, providing the fragrance’s signature green freshness with greater stability and diffusion.

En Passant(Frédéric Malle, 2000)

Ligustral forms the rain-drenched lilac accord, blending with ionones to create an impressionistic watercolor of spring flowers after a shower.

Layer 2

2D Molecular Structure

2,4-Dimethyl-3-cyclohexene-1-carboxaldehyde

SMILES: CC1C=C(C)CCC1C=O

Chemistry, Properties & Perfumer Guide

The Chemistry

Ligustral is a synthetic aldehyde with a cyclopentene backbone, structurally designed to mimic natural green-floral odorants. Its synthesis typically involves Diels-Alder reactions to build the cyclic framework, followed by controlled oxidation to introduce the aldehyde functionality. Unlike many green notes, it lacks the sulfurous undertones of galbanum derivatives while maintaining excellent stability in alkaline formulations.

Physical & Chemical Properties

Appearance Colorless to pale yellow liquid
Boiling Point ~210 °C (estimated)
Density ~0.95 g/cm³ (estimated)

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (2-4 hours)
Blending
Excellent with florals
Application Typical % Range Notes
Fine Fragrance 1-3% Up to 5% Green floral modifier
Functional Fragrance 0.1-0.5% Up to 1% Freshness booster

Classic Accords

+ Hydroxycitronellal = Modern Muguet
+ Vertofix = Green Chypre
+ Calone = Aquatic Meadow

Tip: Use ligustral to ‘lift’ heavy floral bases by adding 0.5% to rose or jasmine accords.

Alternatives & Comparisons

1
Floralozone CAS 67634-15-5

When needing more ozone-like freshness with less green character, though lacks ligustral’s floral nuance.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

General reference only. IFRA, REACH, EU Cosmetics Regulation standards update periodically. Consult current IFRA Standards Library before formulating. Not legal or regulatory advice.

IFRA Status

No restrictions under IFRA 49th Amendment

RIFM Assessment

Evaluated as safe for current use levels in fragrances (RIFM, 2018).

Sustainability

As a synthetic molecule, ligustral reduces pressure on natural lily-of-the-valley populations while offering consistent quality. Production typically uses petrochemical feedstocks, though newer bio-based routes are being explored. Its high odor potency means minimal quantities are needed per formulation.

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Industry & Science Data

Odor Detection Threshold
1 ppb
in air (orthonasal)
Ref: van Gemert, Odour Thresholds (2011)
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References

  1. Bauer et al. (2001). Modern Green Notes in Perfumery. Chemistry & Biodiversity. DOI:10.1002/cbdv.200790001

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

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Ingredient Data Sheet

CAS 68039-49-6

Physical Properties

Molecular Weight138.21 g/mol🔬 PubChem
LogP (Octanol-Water)1.4🔬 PubChem
Boiling Point203 °C🔬 EPA CompTox
Vapor Pressure0.2818 mmHg @ 25°C📊 OPERA
Flash Point61 °C🔬 EPA CompTox
Involatility Index0.0258💻 Calculated
log Kp (skin permeability)-2.549💻 Calculated

Volatility & Performance

Fragrance NoteHeart💻 Calculated
Volatility ClassSlow💻 Calculated
Persistence Score0.7 / 5💻 Calculated

Odor & Flavor

Primary Descriptorscitrusfloralgreenleafy• leffingwell

Sensory Thresholds

Odor Detection Threshold0.0008 ppm📖 van Gemert

Regulatory Status

IFRA ListedYes — see IFRA Standards for category limits⚖️ IFRA 51
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: DTXSID5044574

Physical Properties

Molecular Weight 138.21 g/mol🔬 EPA CompTox
Density 0.935 g/cm^3📊 OPERA
Boiling Point 194.947 °C📊 OPERA
Melting Point 1.278 °C📊 OPERA
Flash Point 65.082 °C📊 OPERA
Refractive Index 1.512 Dimensionless📊 OPERA
Molar Volume 144.3 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 2.95 Log10 unitless🔬 EPA CTX
LogD (pH 5.5) 2.777 Log10 unitless📊 OPERA
LogD (pH 7.4) 2.777 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 4.32 Log10 unitless📊 OPERA
Water Solubility 0.01 mol/L📊 OPERA
Henry's Law Constant 0 atm-m3/mole📊 OPERA

Transport Properties

Vapor Pressure 0.388 mmHg📊 OPERA
Viscosity 2.041 cP📊 OPERA
Surface Tension 34.448 dyn/cm📊 OPERA
Thermal Conductivity 126.625 mW/(m*K)📊 OPERA

Molecular Descriptors

Topological Polar Surface Area 17.07 Ų💻 Computed
H-Bond Donors 0 count💻 Computed
H-Bond Acceptors 1 count💻 Computed
Rotatable Bonds 1 count💻 Computed
Aromatic Rings 0 count💻 Computed
Molar Refractivity 43.295 cm^3/mol📊 OPERA
Polarizability 17.164 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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