.alpha.-Methylcyclohexylmethyl acetate (CAS 13487-27-9) — Sweet Top to middle Note Fragrance Ingredient
.alpha.-Methylcyclohexylmethyl acetate
CAS 13487-27-9
What Is .alpha.-Methylcyclohexylmethyl acetate?
α-Methylcyclohexylmethyl acetate is a synthetic fragrance ingredient used in perfumes and personal care products to add fresh, fruity, and slightly woody notes. It’s often found in body sprays, deodorants, and air fresheners. This ingredient helps create bright, uplifting top notes in fragrances, contributing to a sense of cleanliness and vitality. Its versatility makes it valuable for crafting modern, accessible scents that appeal to broad audiences.
Safety Profile
GENERALLY SAFEWhat Does .alpha.-Methylcyclohexylmethyl acetate Smell Like?
α-Methylcyclohexylmethyl acetate opens with a crisp, fruity burst reminiscent of green apples and freshly sliced pears, underpinned by a subtle citrus zestiness. As it evolves, it reveals a clean, slightly floral heart with hints of lily-of-the-valley and a transparent rosewater quality. The dry-down introduces a refined woody character, like sanded birch wood, with just a whisper of sweet musk. This ingredient maintains remarkable clarity throughout its evaporation curve, making it ideal for creating transparent, airy fragrance effects that never become cloying or heavy.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the sparkling citrus opening, adding dimensionality to the bergamot while providing a smooth bridge to the floral heart. Its fruity-woody character helps create the fragrance’s signature ‘sun-warmed skin’ effect.
Contributes to the luminous, dewy quality of this floral fragrance, blending seamlessly with the quince and jasmine notes to create a sense of tender freshness that defines the composition.
2D Molecular Structure
SMILES: CC(OC(C)=O)C1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
α-Methylcyclohexylmethyl acetate belongs to the ester class of fragrance compounds, synthesized through esterification of α-methylcyclohexylmethanol with acetic acid. The methyl group on the cyclohexane ring creates steric hindrance that influences both its volatility and odor characteristics. This structural feature also makes the molecule more resistant to hydrolysis compared to simpler acetates. Industrial synthesis typically employs acid catalysis under controlled conditions to maximize yield while minimizing unwanted side reactions. The final product requires careful purification to remove residual reactants that could impart harsh, undesirable odors.
Physical & Chemical Properties
| Appearance | Colorless liquid |
|---|---|
| Boiling Point | Approx. 210-220 °C (estimated) |
| Density | ~0.92-0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | Up to 10% | Adds fruity lift to floral compositions |
| Personal Care | 0.5-2% | Up to 3% | Freshness booster in deodorants |
| Functional Products | 0.1-0.5% | Up to 1% | Air freshener brightener |
Classic Accords
Tip: Use with ionones to create sophisticated fruity-floral effects without sweetness overload.
Alternatives & Comparisons
For simpler, more straightforward fruity notes with higher volatility. Lacks the woody depth of α-methylcyclohexylmethyl acetate.
When a cleaner, more diffusive woody note is needed. Less fruity but with better tenacity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. Listed in IFRA Transparency List with no usage limitations.
RIFM Assessment
RIFM has evaluated related cyclohexyl derivatives but no specific assessment found for this compound. Considered low risk based on structural analogs.
Sustainability
As a synthetic material, α-methylcyclohexylmethyl acetate has minimal environmental impact in its production compared to natural alternatives requiring agricultural land. The manufacturing process can utilize green chemistry principles to reduce energy consumption and byproduct formation. Being petroleum-derived, its sustainability depends on the fragrance house’s carbon offset programs and commitment to renewable feedstocks for precursor chemicals.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 13487-27-9Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 215.7 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2888 mmHg @ 25°C📊 OPERA |
| Flash Point | 78 °C🔬 EPA CompTox |
| Involatility Index | 0.0239💻 Calculated |
| log Kp (skin permeability) | -1.68💻 Calculated |
| SMILES | CC(C1CCCCC1)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrussweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “The material is NOTE: Do not confuse with: Trimethyl hexyl capable of adding life to herbaceous frag- acetate (see monograph). rances, sweetness and depth to Fougeres and various types of non-floral fragrances. in Mint types, provided the use of these Mild, sweet-minty, herbaceous odor of materials became officially approved.”📖 Arctander | |
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: DTXSID7051688
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.948 g/cm^3🔬 EPA CTX |
| Boiling Point | 215.7 °C🔬 EPA CTX |
| Melting Point | -19.647 °C📊 OPERA |
| Flash Point | 78 °C🔬 EPA CTX |
| Refractive Index | 1.45 Dimensionless📊 OPERA |
| Molar Volume | 178.553 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.2 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.361 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.361 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.01 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.289 mmHg🔬 EPA CTX |
| Viscosity | 2.102 cP📊 OPERA |
| Surface Tension | 30.567 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.586 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 47.943 cm^3/mol📊 OPERA |
| Polarizability | 19.006 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.
