3,7-Dimethyl-1-octanyl acetate (CAS 20780-49-8) — Citrus Top Note Fragrance Ingredient
3,7-Dimethyl-1-octanyl acetate
CAS 20780-49-8
What Is 3,7-Dimethyl-1-octanyl acetate?
3,7-Dimethyl-1-octanyl acetate is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes a fresh, citrusy-floral character to formulations. This molecule matters because it offers perfumers a stable, consistent alternative to natural citrus oils, which can vary in quality and degrade quickly.
Safety Profile
GENERALLY SAFEWhat Does 3,7-Dimethyl-1-octanyl acetate Smell Like?
This acetate delivers a bright, sparkling opening reminiscent of freshly peeled citrus zest with subtle floral undertones. The initial burst evolves into a clean, soapy freshness akin to high-end laundry detergents, with a faint woody-musky base that emerges during dry-down. Unlike natural citrus oils, it maintains its character without turning bitter or fading quickly.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here for its energizing citrus effect that lasts longer than natural citrus oils, complementing the aromatic herbal theme.
Provides the crisp, clean top note that works with the apple accord to create the signature ‘fresh laundry’ effect.
2D Molecular Structure
SMILES: CC(C)CCCC(C)CCOC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
This branched-chain acetate belongs to the ester class, synthesized through esterification of 3,7-dimethyl-1-octanol with acetic acid. The molecular structure features a tertiary carbon center that influences its odor profile and stability. Industrial production typically uses acid-catalyzed Fischer esterification under controlled conditions to achieve high purity.
Physical & Chemical Properties
| Appearance | Colorless liquid |
|---|---|
| Boiling Point | Approx. 200-220°C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Fresh top note component |
| Functional Fragrance | 0.5-3% | Up to 5% | Clean scent profiles |
Classic Accords
Tip: Use in citrus bases to extend freshness without the oxidation issues of natural citrus oils.
Alternatives & Comparisons
For a more floral-lavender character while maintaining similar freshness and stability properties.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards.
RIFM Assessment
Evaluated and deemed safe for current fragrance uses.
Sustainability
As a synthetic material, production avoids agricultural land use. Manufacturers are increasingly adopting green chemistry principles in its synthesis to reduce environmental impact.
Explore 3,7-Dimethyl-1-octanyl acetate
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 20780-49-8Physical Properties
| Molecular Weight | 200.32 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.2🔬 PubChem |
| Boiling Point | 243 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2042 mmHg @ 25°C📊 OPERA |
| Flash Point | 91 °C🔬 EPA CompTox |
| Involatility Index | 0.0155💻 Calculated |
| log Kp (skin permeability) | -0.94💻 Calculated |
| SMILES | CC(C)CCCC(C)CCOC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralfruityhoneywaxy• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Sweet and rosy, oily odor of moderate to poor tenacity. Less "waxy" than the odor of Dimethyloctanol ("DMO"), but "fattier" and less tenacious, and with more initial power.”📖 Arctander | |
Flavor Notes (Arctander)
| “Occasionally used in flavor compositions of the fruity type, where its waxy-honey-like sweetness blends well into fruit-peel type flavors.”📖 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: DTXSID6051851
Physical Properties
| Molecular Weight | 200.322 g/mol🔬 EPA CompTox |
| Density | 0.861 g/cm^3📊 OPERA |
| Boiling Point | 228.701 °C📊 OPERA |
| Melting Point | -37.908 °C📊 OPERA |
| Flash Point | 91 °C🔬 EPA CTX |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 230.852 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.574 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.574 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.574 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.78 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.124 mmHg📊 OPERA |
| Viscosity | 2.357 cP📊 OPERA |
| Surface Tension | 26.757 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.5 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 | 59.335 cm^3/mol📊 OPERA |
| Polarizability | 23.522 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.
