Methyl 3,7-dimethyl-6-octenoate (CAS 2270-60-2) — Citrus Top to mid Note Fragrance Ingredient
Methyl 3,7-dimethyl-6-octenoate
CAS 2270-60-2
What Is Methyl 3,7-dimethyl-6-octenoate?
Methyl 3,7-dimethyl-6-octenoate is a synthetic fragrance ingredient often found in perfumes and body care products. It contributes a fresh, citrusy aroma with floral undertones. This ester is valued for its ability to enhance fruity and floral fragrance compositions, making it a versatile tool for perfumers seeking bright, uplifting top notes.
Safety Profile
GENERALLY SAFEWhat Does Methyl 3,7-dimethyl-6-octenoate Smell Like?
Methyl 3,7-dimethyl-6-octenoate bursts with a radiant citrus-floral character reminiscent of ripe bergamot and dewy rose petals. The initial impression is a sparkling lemon-lime effervescence that quickly softens into a rounded floral heart with hints of neroli and sweet orange blossom. As it dries down, subtle green nuances emerge, like crushed mint leaves layered over a faintly musky base. The overall effect is like walking through a Mediterranean garden at dawn – bright, fresh, and effortlessly elegant.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the solar floralcy, adding a sun-kissed citrus sparkle to the white floral bouquet. Creates an illusion of warmth against the coconut milk base.
Provides the juicy grapefruit-quince top note that makes this fragrance so immediately appealing, blending seamlessly with the jasmine heart.
2D Molecular Structure
SMILES: COC(=O)CC(C)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl 3,7-dimethyl-6-octenoate is a branched-chain unsaturated ester synthesized through acid-catalyzed esterification of 3,7-dimethyl-6-octenoic acid with methanol. The molecule features a terminal double bond that contributes to its volatility and fresh olfactory character. Industrial production typically employs zeolite catalysts for high selectivity. The ester’s compact structure gives it excellent diffusion properties, while the methyl branching prevents excessive linearity that could lead to fatty odor characteristics.
Physical & Chemical Properties
| Boiling Point | Approx. 220-230 °C |
|---|---|
| Density | Approx. 0.88-0.90 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Brightening agent for citrus-floral compositions |
| Body Care | 0.2-1% | Up to 2% | Adds freshness to shower gels and lotions |
Classic Accords
Tip: Use to bridge citrus top notes with floral hearts, particularly in aquatic and solar compositions.
Alternatives & Comparisons
More floral-lavender character with less citrus impact. Better for herbal compositions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards (Amendment 49).
RIFM Assessment
Recognized as safe for current fragrance use levels based on RIFM evaluation.
Sustainability
As a synthetic material, production avoids agricultural land use but depends on petrochemical feedstocks. Manufacturers are increasingly adopting green chemistry principles including catalytic processes and renewable methanol sources to reduce environmental impact.
Explore Methyl 3,7-dimethyl-6-octenoate
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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 errorPhysicochemical Properties
DTXSID: DTXSID0047408
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.902 g/cm^3🔬 EPA CTX |
| Boiling Point | 216 °C🔬 EPA CTX |
| Melting Point | -39.048 °C📊 OPERA |
| Flash Point | 79.582 °C📊 OPERA |
| Refractive Index | 1.44 Dimensionless📊 OPERA |
| Molar Volume | 207.385 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.964 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.964 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.964 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.26 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.119 mmHg📊 OPERA |
| Viscosity | 1.486 cP📊 OPERA |
| Surface Tension | 26.806 dyn/cm📊 OPERA |
| Thermal Conductivity | 134.68 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 | 54.644 cm^3/mol📊 OPERA |
| Polarizability | 21.663 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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