3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester, (1R,2S)-rel- (CAS 540734-22-3) — Woody Middle Note Fragrance Ingredient
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester, (1R,2S)-rel-
CAS 540734-22-3
What Is 3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester, (1R,2S)-rel-?
This synthetic fragrance compound is a specialized ingredient used by perfumers to create unique scent profiles. While not commonly encountered in everyday products, it may appear in niche fragrances. Its complex structure allows perfumers to craft distinctive aromatic effects that can’t be achieved with more common ingredients.
Safety Profile
USE WITH AWARENESSWhat Does 3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester, (1R,2S)-rel- Smell Like?
This synthetic ester delivers a fresh, slightly woody aroma with subtle floral undertones. The initial impression is crisp and clean, evolving into a more complex heart with hints of citrus and spice. The dry-down reveals a soft, musky base that adds depth and longevity to fragrance compositions. Its stereochemistry contributes to a refined, nuanced scent profile that works well as a modifier in modern accords.
2D Molecular Structure
SMILES: COC(=O)[C@H]1[C@H](C)C=CCC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound is a chiral ester derivative of a trimethylcyclohexene carboxylic acid. The (1R,2S)-relative configuration suggests specific stereochemical properties that influence its odor characteristics. Being purely synthetic, it’s produced through controlled organic synthesis routes, likely involving esterification of the corresponding carboxylic acid under acidic conditions. The cyclohexene ring contributes to its stability while allowing for interesting olfactory properties.
Physical & Chemical Properties
| Appearance | Not specified |
|---|---|
| Molecular Weight | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as subtle modifier |
| Functional Fragrance | 0.1-1% | Up to 3% | For sophisticated effects |
Classic Accords
Tip: Use sparingly to add complexity without overwhelming other notes.
Alternatives & Comparisons
More common floral ester with better safety profile for mainstream applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions listed. General guidelines for ester compounds apply.
RIFM Assessment
No RIFM assessment found for this specific compound.
Sustainability
As a synthetic material, this compound’s environmental impact depends on production methods. Being produced in controlled laboratory settings typically results in lower ecological footprint compared to some natural alternatives that require extensive land use. However, full lifecycle assessment data is not available for this specific molecule.
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Physicochemical Properties
DTXSID: DTXSID701037419
Physical Properties
| Molecular Weight | 182.263 g/mol🔬 EPA CompTox |
| Density | 0.932 g/cm^3📊 OPERA |
| Boiling Point | 216.596 °C📊 OPERA |
| Melting Point | 15.242 °C📊 OPERA |
| Flash Point | 77.305 °C📊 OPERA |
| Refractive Index | 1.446 Dimensionless📊 OPERA |
| Molar Volume | 195.766 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.324 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.324 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.324 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.182 mmHg📊 OPERA |
| Viscosity | 3.005 cP📊 OPERA |
| Surface Tension | 27.518 dyn/cm📊 OPERA |
| Thermal Conductivity | 116.243 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 | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 52.254 cm^3/mol📊 OPERA |
| Polarizability | 20.715 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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