4-Heptanol, 2,6-dimethyl-,acetate (CAS 10250-45-0) — Green Top to middle Note Fragrance Ingredient
4-Heptanol, 2,6-dimethyl-,acetate
CAS 10250-45-0
What Is 4-Heptanol, 2,6-dimethyl-,acetate?
4-Heptanol, 2,6-dimethyl-,acetate is a synthetic fragrance ingredient used in perfumery to create fresh, fruity, and slightly woody notes. It’s found in various personal care products and fine fragrances. This compound adds a crisp, modern character to scent compositions, often enhancing fruity or green accords.
Safety Profile
GENERALLY SAFEWhat Does 4-Heptanol, 2,6-dimethyl-,acetate Smell Like?
4-Heptanol, 2,6-dimethyl-,acetate presents a fresh, slightly fruity top note with a crisp green character. As it evolves, it reveals a subtle woody undertone, reminiscent of freshly cut stems. The dry-down is clean and transparent, leaving a faintly sweet, almost pear-like impression. Its odor profile is versatile, blending well with citrus and floral notes while adding a modern twist to traditional compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a crisp top note modifier to enhance the fruity-green character of this contemporary fragrance.
Provides a subtle fruity nuance to balance the woody heart notes.
Adds a fresh, stem-like quality to the green accord.
Used to extend the freshness of citrus top notes.
Contributes a modern fruity facet to traditional floral compositions.
2D Molecular Structure
SMILES: CC(C)CC(CC(C)C)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
4-Heptanol, 2,6-dimethyl-,acetate is a synthetic ester derived from branched-chain alcohols. Its molecular structure features a seven-carbon chain with methyl groups at positions 2 and 6, esterified with acetic acid. This branching pattern contributes to its unique odor profile and volatility. Typically synthesized through esterification reactions under controlled conditions, it offers perfumers a stable, consistent material for fragrance creation.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as a modifier |
| Personal Care | 0.5-2% | Up to 3% | Adds freshness |
| Household Products | 0.1-1% | Up to 2% | Clean scent component |
Classic Accords
Tip: Use in small quantities to add a modern fruity-green nuance without overpowering the composition.
Alternatives & Comparisons
Offers a similar fruity character with slightly different nuances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
Currently under review by RIFM for comprehensive safety assessment.
Sustainability
As a synthetic material, 4-Heptanol, 2,6-dimethyl-,acetate offers consistent quality without natural resource depletion. Its production can be optimized for minimal environmental impact through green chemistry principles. Being petroleum-derived, its sustainability depends on responsible sourcing and manufacturing processes.
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References
- PubChem Compound Summary PubChem
- IFRA Standards Library IFRA
- RIFM Fragrance Ingredient Database RIFM
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 10250-45-0Physical Properties
| Molecular Weight | 186.29 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.6🔬 PubChem |
| Boiling Point | 192.7 °C🔬 EPA CompTox |
| Vapor Pressure | 2.5502 mmHg @ 25°C📊 OPERA |
| Flash Point | 70 °C🔬 EPA CompTox |
| Involatility Index | 0.2014💻 Calculated |
| log Kp (skin permeability) | -1.28💻 Calculated |
| SMILES | CC(C)CC(CC(C)C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralherbal• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “00C-CH3 Sweet, herbaceous-spicy, mildly balsamic / odor of moderate tenacity. for general cosmetic fragrance as an individual perfume chernieal, not as a creation, and since it does not have the substitute for Linalylacetate, or a type of that distinctly fruity, Pear-like note of Linalyl- ester.”📖 Arctander | |
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: DTXSID6051516
Physical Properties
| Molecular Weight | 186.295 g/mol🔬 EPA CompTox |
| Density | 0.852 g/cm^3🔬 EPA CTX |
| Boiling Point | 192.7 °C🔬 EPA CTX |
| Melting Point | -48.696 °C📊 OPERA |
| Flash Point | 70 °C🔬 EPA CTX |
| Refractive Index | 1.423 Dimensionless📊 OPERA |
| Molar Volume | 214.722 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.035 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.035 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.035 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.99 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 2.1 mmHg🔬 EPA CTX |
| Viscosity | 1.217 cP📊 OPERA |
| Surface Tension | 25.164 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.979 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 | 54.661 cm^3/mol📊 OPERA |
| Polarizability | 21.669 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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