1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (5E)- (CAS 53834-70-1) — Green Top Note Fragrance Ingredient
1,_5,_7-_Octatrien-_3-_ol, 3,_7-_dimethyl-_, (5E)_-
CAS 53834-70-1
What Is 1,_5,_7-_Octatrien-_3-_ol, 3,_7-_dimethyl-_, (5E)_-?
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (5E)- is a synthetic fragrance ingredient used to add green, leafy nuances to perfumes. It is found in some fresh, outdoor-inspired fragrances. This ingredient helps create the illusion of crushed leaves or dewy foliage, making scents feel more natural and vibrant.
Safety Profile
GENERALLY SAFEWhat Does 1,_5,_7-_Octatrien-_3-_ol, 3,_7-_dimethyl-_, (5E)_- Smell Like?
This molecule delivers a crisp, green aroma reminiscent of freshly crushed leaves or cut grass. It starts with a sharp, almost metallic green top note that quickly mellows into a softer, slightly herbal heart. The dry-down is subtle, leaving a faint trace of leafy freshness.
2D Molecular Structure
SMILES: CC(=C)\C=C\CC(C)(O)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (5E)- is a synthetic terpene alcohol. It is part of the octatrienol family, known for their green, leafy characteristics. The molecule features a conjugated triene system, which contributes to its distinctive odor profile. Synthesis typically involves the controlled oxidation of related terpenes.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds green freshness |
| Functional Fragrance | 0.5-2% | Up to 3% | Enhances clean, outdoor effects |
Classic Accords
Tip: Use sparingly to avoid overpowering green notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
No RIFM safety assessment available at this time.
Sustainability
As a synthetic ingredient, this molecule is produced in laboratories with controlled environmental impact. Its production does not rely on natural resources, making it a sustainable choice for green fragrance profiles.
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Ingredient Data Sheet
CAS 53834-70-1Physical Properties
| Molecular Weight | 152.23 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 216 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0912 mmHg @ 25°C📊 OPERA |
| Flash Point | 89 °C🔬 EPA CompTox |
| Involatility Index | 0.008💻 Calculated |
| log Kp (skin permeability) | -1.641💻 Calculated |
| SMILES | CC(=C)C=CCC(C)(C=C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | hyacinth• leffingwell |
| Functional Groups | alcoholalkene💻 RDKit |
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: DTXSID801019761
Physical Properties
| Molecular Weight | 152.237 g/mol🔬 EPA CompTox |
| Density | 0.859 g/cm^3📊 OPERA |
| Boiling Point | 216.361 °C📊 OPERA |
| Melting Point | -14.554 °C📊 OPERA |
| Flash Point | 80.497 °C📊 OPERA |
| Refractive Index | 1.475 Dimensionless📊 OPERA |
| Molar Volume | 174.76 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.316 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.316 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.316 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.3 Log10 unitless📊 OPERA |
| Water Solubility | 0.01 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.063 mmHg📊 OPERA |
| Viscosity | 3.691 cP📊 OPERA |
| Surface Tension | 27.909 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.076 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 49.229 cm^3/mol📊 OPERA |
| Polarizability | 19.516 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.
