3-Hexenoic acid, cyclopropylmethyl ester (CAS 1253414-42-4) — Green Top to middle Note Fragrance Ingredient
3-Hexenoic acid, cyclopropylmethyl ester
CAS 1253414-42-4
What Is 3-Hexenoic acid, cyclopropylmethyl ester?
3-Hexenoic acid, cyclopropylmethyl ester is a synthetic fragrance ingredient used in modern perfumery to create fresh, green, and slightly fruity accords. You might encounter it in contemporary floral or citrus-forward fragrances. This molecule matters because it offers perfumers a unique combination of crispness and subtle complexity that can’t be easily replicated with natural materials alone.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexenoic acid, cyclopropylmethyl ester Smell Like?
This ester delivers a vibrant opening with crisp green apple peel and unripe banana nuances. As it evolves, the heart reveals a dewy grass character with a whisper of cyclopropane’s distinctive metallic edge. The dry-down is surprisingly clean, leaving a faint memory of crushed stems and morning dew on glass. The cyclopropyl group adds an intriguing tension to the otherwise straightforward hexenoic acid structure.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modern green accent to amplify the hyper-realistic foliage effect, blending with galbanum and blackcurrant bud for an ultra-contemporary interpretation of a chypre structure.
Provides the sharp, almost electric green top note that contrasts beautifully with the creamy fig heart in this avant-garde fruity-floral composition.
2D Molecular Structure
SMILES: CCC=CCC(=O)OCC1CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Hexenoic acid, cyclopropylmethyl ester belongs to the ester class of fragrance compounds. The cyclopropylmethyl group introduces steric hindrance that affects volatility and odor characteristics. Synthesis typically involves esterification of 3-hexenoic acid with cyclopropylmethanol under acidic conditions. The double bond at position 3 creates cis/trans isomers that may have different olfactory properties.
Physical & Chemical Properties
| Boiling Point | Estimated 180-200°C |
|---|---|
| Density | Estimated 0.9-1.0 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Use with citrus top notes to extend their green character into the heart phase.
Alternatives & Comparisons
More intensely green but lacks the fruity-metallic complexity of the cyclopropylmethyl ester.
Similar cyclopropyl character but with a cleaner, less green profile.
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
Not yet evaluated by RIFM due to recent introduction.
Sustainability
As a synthetic material, production can be optimized for minimal environmental impact. The ester’s potency means low usage levels reduce overall carbon footprint in formulations. No known issues with renewable feedstocks or problematic byproducts.
Explore 3-Hexenoic acid, cyclopropylmethyl ester
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References
- Brenna et al. (2012). Cyclopropane Fragrance Compounds. Flavour and Fragrance Journal.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID10889282
Physical Properties
| Molecular Weight | 168.236 g/mol🔬 EPA CompTox |
| Density | 0.998 g/cm^3📊 OPERA |
| Boiling Point | 213.445 °C📊 OPERA |
| Melting Point | -19.808 °C📊 OPERA |
| Flash Point | 84.312 °C📊 OPERA |
| Refractive Index | 1.477 Dimensionless📊 OPERA |
| Molar Volume | 170.442 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.681 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.681 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.681 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.17 Log10 unitless📊 OPERA |
| Water Solubility | 0.008 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.137 mmHg📊 OPERA |
| Viscosity | 2.169 cP📊 OPERA |
| Surface Tension | 31.911 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.248 mW/(m*K)📊 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 48.159 cm^3/mol📊 OPERA |
| Polarizability | 19.092 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.
