Citronellyl formate (CAS 105-85-1) — Floral Top to middle Note Fragrance Ingredient
Citronellyl formate
CAS 105-85-1
What Is Citronellyl formate?
Citronellyl formate is a floral-fruity synthetic ingredient used in perfumes and scented products. It’s commonly found in soaps, air fresheners, and body care items for its fresh, rosy aroma. This ester is valued for its ability to add naturalistic floralcy to synthetic blends while being more stable and affordable than some natural alternatives.
Safety Profile
GENERALLY SAFEWhat Does Citronellyl formate Smell Like?
Citronellyl formate bursts with a radiant, dewy rose character reminiscent of fresh petals at dawn. The opening has a crisp green apple brightness that quickly mellows into a honeyed rose heart with subtle citrus undertones. As it dries down, it reveals a soft musky-woody base that adds persistence without heaviness. The overall effect is like walking through a sunlit rose garden where the flowers mingle with ripening orchard fruits.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the rosy freshness while adding a fruity dimension that prevents the composition from becoming too powdery.
Provides the sparkling top note that bridges the citrus opening and floral heart, creating a seamless transition.
Adds necessary freshness to counterbalance the dense amber base, preventing the rose from becoming cloying.
2D Molecular Structure
SMILES: CC(CCOC=O)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Citronellyl formate is an ester formed from citronellol and formic acid. Being synthetic, it’s typically produced via acid-catalyzed esterification under controlled conditions to prevent unwanted byproducts. The molecule’s ester group contributes to its floral-fruity character while the terpene backbone provides stability and moderate volatility. Unlike some natural floral compounds, it doesn’t undergo significant oxidation over time.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
| Appearance | Colorless to pale yellow liquid |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Rose modifier |
| Soap | 0.5-2% | Up to 3% | Floral freshness |
| Detergents | 0.1-0.5% | Up to 1% | Cost-effective floralcy |
Classic Accords
Tip: Use to brighten rose bases without adding excessive sweetness.
Alternatives & Comparisons
For a lighter, more citrusy floral effect with similar stability but less fruity character.
When a deeper, more honeyed rose character is desired with similar chemical properties.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions under Amendment 49.
RIFM Assessment
Considered safe as used in current fragrance practices according to RIFM assessments.
Sustainability
As a synthetic material, citronellyl formate reduces pressure on natural rose oil production. Modern synthesis routes have optimized atom economy and reduced waste streams. Being produced in controlled facilities minimizes environmental impact compared to agricultural production of some natural floral ingredients.
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Ingredient Data Sheet
CAS 105-85-1Physical Properties
| Molecular Weight | 184.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.8🔬 PubChem |
| Boiling Point | 235 °C🔬 EPA CompTox |
| Vapor Pressure | 0.03 mmHg @ 25°C📊 OPERA |
| Flash Point | 95 °C🔬 EPA CompTox |
| Involatility Index | 0.0024💻 Calculated |
| log Kp (skin permeability) | -1.126💻 Calculated |
| SMILES | CC(CCC=C(C)C)CCOC=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitygreenleafyrose• leffingwell |
| Functional Groups | etheralkene💻 RDKit |
| “Colorless mobile liquid, powerful leafy-green, fruity-rosy, fresh and light odor reminiscent of Geranium leaves, somewhat dry and honeylike undertone. There is an overall fresh-vegetable character in this odor picture.”📖 Arctander | |
| Citronellyl formate has a strong, fruity, rose-like odor with a sweet, fruity taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Very slightly soluble in water, poorly soluble in Propylene glycol, insoluble in Glycerin, soluble in alcohol, miscible with perfume and flavor oils. Used in flavor compositions for imitation Apple, Apricot, Cucumber, Honey, Orange, Peach, Plum, etc.”📖 Arctander |
Regulatory Status
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID1044772
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.9 g/cm^3🔬 EPA CTX |
| Boiling Point | 242.425 °C🔬 EPA CTX |
| Melting Point | -55.423 °C📊 OPERA |
| Flash Point | 93.183 °C🔬 EPA CTX |
| Refractive Index | 1.441 Dimensionless📊 OPERA |
| Molar Volume | 207.583 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.85 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.913 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.913 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.5 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.03 mmHg🔬 EPA CTX |
| Viscosity | 1.975 cP📊 OPERA |
| Surface Tension | 27.846 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.598 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 | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.802 cm^3/mol📊 OPERA |
| Polarizability | 21.725 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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