Octahydro-4,7-methano-1H-indenemethyl formate (CAS 68039-78-1) — Woody Middle Note Fragrance Ingredient
Octahydro-4,7-methano-1H-indenemethyl formate
CAS 68039-78-1
What Is Octahydro-4,7-methano-1H-indenemethyl formate?
Octahydro-4,7-methano-1H-indenemethyl formate is a synthetic fragrance ingredient used in perfumery. It’s found in various consumer products like soaps, detergents, and air fresheners. This compound contributes to creating fresh, woody, and slightly herbal scent profiles in modern fragrances.
Safety Profile
GENERALLY SAFEWhat Does Octahydro-4,7-methano-1H-indenemethyl formate Smell Like?
Octahydro-4,7-methano-1H-indenemethyl formate presents a complex olfactory profile with woody, slightly camphoraceous top notes that evolve into a fresh, green heart. The dry-down reveals subtle herbal nuances reminiscent of crushed leaves and damp earth, with a clean, slightly sweet undertone. Its scent character bridges the gap between natural forest aromas and modern synthetic freshness, making it versatile for contemporary fragrance compositions.
2D Molecular Structure
SMILES: O=COCC1CCC2C3CCC(C3)C12
Chemistry, Properties & Perfumer Guide
The Chemistry
Octahydro-4,7-methano-1H-indenemethyl formate is a synthetic ester derived from hydrogenated indene structures. Its molecular architecture combines cyclic and bicyclic elements with an ester functional group, contributing to its unique olfactory properties. The compound is typically synthesized through catalytic hydrogenation followed by esterification reactions under controlled conditions.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as a woody-green modifier |
| Functional Fragrance | 0.5-2% | Up to 3% | Adds freshness to cleaning products |
Classic Accords
Tip: Use as a bridge between citrus top notes and woody base notes for seamless transitions.
Alternatives & Comparisons
A more woody alternative with similar structural elements but greater tenacity and less green character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
Limited RIFM assessment data available.
Sustainability
As a synthetic material, Octahydro-4,7-methano-1H-indenemethyl formate offers consistent quality without natural resource depletion. Its production can be optimized for energy efficiency, though full lifecycle analysis data is currently limited.
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Physicochemical Properties
DTXSID: DTXSID501015041
Physical Properties
| Molecular Weight | 194.274 g/mol🔬 EPA CompTox |
| Density | 1.063 g/cm^3📊 OPERA |
| Boiling Point | 259.916 °C📊 OPERA |
| Melting Point | 22.041 °C📊 OPERA |
| Flash Point | 146.3 °C📊 OPERA |
| Refractive Index | 1.504 Dimensionless📊 OPERA |
| Molar Volume | 180.7 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.984 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.984 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.984 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.96 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg📊 OPERA |
| Viscosity | 18.254 cP📊 OPERA |
| Surface Tension | 38.636 dyn/cm📊 OPERA |
| Thermal Conductivity | 124.994 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 53.481 cm^3/mol📊 OPERA |
| Polarizability | 21.201 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.
