1,3-Butanediol, 1,3-diacetate (CAS 1117-31-3) — Sweet Base Note Fragrance Ingredient
1,3-Butanediol, 1,3-diacetate
CAS 1117-31-3
What Is 1,3-Butanediol, 1,3-diacetate?
1,3-Butanediol, 1,3-diacetate is a synthetic fragrance ingredient primarily used in industrial applications and some niche perfumery. It’s rarely encountered by consumers directly. This compound serves as a versatile building block in fragrance chemistry, enabling the creation of more complex scent profiles.
Safety Profile
USE WITH AWARENESSWhat Does 1,3-Butanediol, 1,3-diacetate Smell Like?
This synthetic material presents a mild, slightly sweet odor with waxy undertones. Its scent profile is subtle rather than dominant, often serving as a background note that helps blend other fragrance components. The odor lacks sharpness, offering a smooth, almost neutral character that can help round out harsher elements in a composition.
2D Molecular Structure
SMILES: CC(CCOC(C)=O)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
1,3-Butanediol, 1,3-diacetate is an ester formed by the acetylation of 1,3-butanediol. As a synthetic compound, it’s produced through controlled chemical reactions rather than extracted from natural sources. The molecule features two acetate groups attached to a four-carbon chain, giving it moderate polarity and influencing its solubility properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrance | 1-5% | Up to 10% | Used as solvent/blender |
| Functional Products | 0.5-3% | Up to 5% | Minor component |
Classic Accords
Tip: Use as a neutral blending agent for smoothing rough edges in synthetic accords.
Alternatives & Comparisons
Similar blending properties with slightly sweeter character, more commonly used in fragrance applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, this compound avoids natural resource depletion concerns. Production typically involves petrochemical feedstocks, though bio-based routes may be possible. Environmental impact depends on manufacturing processes and waste management.
Explore 1,3-Butanediol, 1,3-diacetate
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
Ingredient Data Sheet
CAS 1117-31-3Physical Properties
| Molecular Weight | 174.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.8🔬 PubChem |
| Boiling Point | 222 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0977 mmHg @ 25°C📊 OPERA |
| Flash Point | 95 °C🔬 EPA CompTox |
| Involatility Index | 0.008💻 Calculated |
| log Kp (skin permeability) | -3.195💻 Calculated |
| SMILES | CC(CCOC(=O)C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.3 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 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: DTXSID00862549
Physical Properties
| Molecular Weight | 174.196 g/mol🔬 EPA CompTox |
| Density | 1.037 g/cm^3🔬 EPA CTX |
| Boiling Point | 222 °C🔬 EPA CTX |
| Melting Point | -12.768 °C📊 OPERA |
| Flash Point | 95 °C🔬 EPA CTX |
| Refractive Index | 1.421 Dimensionless📊 OPERA |
| Molar Volume | 167.93 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.055 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.055 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.055 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.32 Log10 unitless📊 OPERA |
| Water Solubility | 0.132 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.098 mmHg📊 OPERA |
| Viscosity | 1.267 cP📊 OPERA |
| Surface Tension | 30.906 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.795 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 42.62 cm^3/mol📊 OPERA |
| Polarizability | 16.896 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.
