2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)- (CAS 847144-75-6) — Green Top Note Fragrance Ingredient

ByThe Good Scents
Green · Citrus

2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)-

CAS 847144-75-6

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

What Is 2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)-?

2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)- is a synthetic fragrance ingredient used to add fruity, green nuances to modern perfumes. Consumers encounter it in fresh, contemporary fragrances where it contributes to vibrant top notes. This molecule matters because it offers perfumers a unique combination of fruity and green characteristics that can enhance complexity without overwhelming other notes.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ Safe in regulated products
⚠ Check for potential sensitization
CAS
847144-75-6
Formula
Mixture
MW
Variable
Odor Family
Green · Citrus
Layer 1 · Enthusiast

What Does 2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)- Smell Like?

This molecule delivers a bright, fruity-green aroma reminiscent of unripe apples and fresh cucumber peel. The initial burst is sharp and slightly metallic, evolving into a softer, more rounded fruity character. Over time, it develops a subtle woody undertone, making it versatile in modern green fragrances. The dry-down is clean and slightly sweet, with a lingering freshness that blends well with citrus and floral notes.

Scent Profile
Layer 2

2D Molecular Structure

(2E,5E)-5,6,7-Trimethyl-2,5-octadien-4-one

SMILES: C\C=C\C(=O)C(\C)=C(/C)C(C)C

Chemistry, Properties & Perfumer Guide

The Chemistry

2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)- is a synthetic ketone with a conjugated diene structure. Its molecular framework allows for significant interaction with olfactory receptors, contributing to its potent aroma. The (2E,5E) configuration is crucial for its specific odor profile, as geometric isomers can exhibit markedly different sensory properties. This compound is typically synthesized via controlled oxidation of corresponding alcohols or through tailored condensation reactions in organic chemistry.

Physical & Chemical Properties

Boiling PointN/A
DensityN/A

Perfumer Guide

Note Position
Top
Volatility
Medium (1-2 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance1-3%Up to 5%Adds fresh green-fruity accents
Functional Fragrance0.5-1%Up to 2%Used in air fresheners and cleaners

Classic Accords

Tip: Use in small amounts to enhance green and fruity top notes without overpowering the blend.

Alternatives & Comparisons

1
Hexenal CAS 66-25-1

Offers a similar green note but with more pronounced leafy character.

2
Strawberriff CAS 67634-15-5

Provides a sweeter fruity alternative with less green intensity.

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 ingredient.

RIFM Assessment

RIFM has not yet published a safety assessment for this specific molecule.

Sustainability

As a synthetic molecule, this ingredient is produced through controlled chemical processes, allowing for consistent quality and reduced environmental impact compared to some natural extracts. Its efficient synthesis minimizes waste and energy use, aligning with modern green chemistry principles.

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References

  1. PubChem Compound Summary for 2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)- PubChem

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

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Ingredient Data Sheet

CAS 847144-75-6

Physical Properties

Molecular Weight166.26 g/mol🔬 PubChem
LogP (Octanol-Water)3.4🔬 PubChem
Boiling Point226 °C🔬 EPA CompTox
Vapor Pressure0.631 mmHg @ 25°C📊 OPERA
Flash Point89.4 °C🔬 EPA CompTox
Involatility Index0.0527💻 Calculated
log Kp (skin permeability)-1.3💻 Calculated
SMILESCC=CC(=O)C(=C(C)C(C)C)C🔬 PubChem

Volatility & Performance

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

Odor & Flavor

Primary Descriptorscitrusgreen• leffingwell
Functional Groupsketonealkene💻 RDKit

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: DTXSID10889101

Physical Properties

Molecular Weight 166.264 g/mol🔬 EPA CompTox
Density 0.875 g/cm^3📊 OPERA
Boiling Point 226.056 °C📊 OPERA
Melting Point 20.915 °C📊 OPERA
Flash Point 85.577 °C📊 OPERA
Refractive Index 1.455 Dimensionless📊 OPERA
Molar Volume 194.438 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 3.451 Log10 unitless📊 OPERA
LogD (pH 5.5) 3.451 Log10 unitless📊 OPERA
LogD (pH 7.4) 3.451 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 5.22 Log10 unitless📊 OPERA
Water Solubility 0.002 mol/L📊 OPERA
Henry's Law Constant 0 atm-m3/mole📊 OPERA

Transport Properties

Vapor Pressure 0.299 mmHg📊 OPERA
Surface Tension 28.102 dyn/cm📊 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 3 count💻 Computed
Aromatic Rings 0 count💻 Computed
Molar Refractivity 52.8 cm^3/mol📊 OPERA
Polarizability 20.931 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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