3,7-Dimethyl-6-octenoic acid (CAS 502-47-6) — Citrus Top Note Fragrance Ingredient
3,7-Dimethyl-6-octenoic acid
CAS 502-47-6
What Is 3,7-Dimethyl-6-octenoic acid?
3,7-Dimethyl-6-octenoic acid is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes to fresh, citrusy, and slightly floral scent profiles. This molecule matters because it helps create vibrant top notes in fragrances, adding brightness and lift to compositions without relying on natural extracts.
Safety Profile
GENERALLY SAFEWhat Does 3,7-Dimethyl-6-octenoic acid Smell Like?
A radiant burst of citrus peel and crushed green stems opens the scent profile, like snapping a fresh lemongrass stalk. The initial sharpness softens into a rounded floralcy reminiscent of neroli blossoms floating in water. As it dries, a subtle woody undertone emerges – imagine the sappy freshness of a pine branch snapped in winter. The overall effect is a dynamic freshness that bridges citrus and floral families with remarkable tenacity for a top note.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a citrus-floral bridge between the bergamot top and rosemary heart, adding luminous freshness that prevents the composition from becoming too herbal.
Provides the tart, almost unripe citrus quality that makes the initial burst so distinctive before the apple note emerges.
2D Molecular Structure
SMILES: CC(CCC=C(C)C)CC(O)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3,7-Dimethyl-6-octenoic acid belongs to the class of branched-chain unsaturated fatty acids. While not found in significant quantities in nature, its structure resembles terpenoid metabolites. Industrial synthesis typically proceeds through oxidation of the corresponding alcohol or selective hydrogenation of conjugated diene precursors. The molecule’s chirality at C-3 can influence odor characteristics, with the (R)-enantiomer generally perceived as more floral and the (S)-enantiomer more citrusy.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.91 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds sparkling freshness |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Boosts citrus notes in detergents |
Classic Accords
Tip: Use with ionones to create a seamless citrus-floral transition.
Alternatives & Comparisons
More rosy-citrus character with greater tenacity, useful when longer lasting citrus effects are needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not listed in any amendment as of 2023.
RIFM Assessment
Not currently evaluated by RIFM. Considered low priority due to limited use volume.
Sustainability
As a synthetic material, production avoids agricultural land use. Manufacture typically involves petrochemical feedstocks, though bio-based routes from pinene derivatives are being explored. The material’s potency allows for low usage levels, reducing overall environmental load in formulations.
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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: DTXSID1047106
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.923 g/cm^3🔬 EPA CTX |
| Boiling Point | 264.14 °C📊 OPERA |
| Melting Point | 257 °C🔬 EPA CTX |
| Flash Point | 163.3 °C🔬 EPA CTX |
| Refractive Index | 1.459 Dimensionless📊 OPERA |
| Molar Volume | 182.021 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.296 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.844 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.321 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.54 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg📊 OPERA |
| Viscosity | 4.451 cP📊 OPERA |
| Surface Tension | 29.709 dyn/cm📊 OPERA |
| Thermal Conductivity | 141.28 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 37.3 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 49.801 cm^3/mol📊 OPERA |
| Polarizability | 19.743 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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