1,4-Butanediamine, N-(3-aminopropyl)- (CAS 124-20-9) — Citrus Not applicable Note Fragrance Ingredient
1,4-Butanediamine, N-(3-aminopropyl)-
CAS 124-20-9
What Is 1,4-Butanediamine, N-(3-aminopropyl)-?
1,4-Butanediamine, N-(3-aminopropyl)- is a synthetic chemical used in industrial applications and specialty chemical formulations. It is not commonly encountered in consumer products but may be found in certain technical or niche applications. While not a typical fragrance ingredient, it serves as a building block in the synthesis of more complex compounds used in various industries.
Safety Profile
PROFESSIONAL USEWhat Does 1,4-Butanediamine, N-(3-aminopropyl)- Smell Like?
This compound is not typically used for its odor profile in fragrance applications. As a synthetic amine, it may have a sharp, chemical odor characteristic of aliphatic amines, which are generally not pleasant or desirable in perfumery. Its primary use is as an intermediate in chemical synthesis rather than as a fragrance ingredient.
2D Molecular Structure
SMILES: NCCCCNCCCN
Chemistry, Properties & Perfumer Guide
The Chemistry
1,4-Butanediamine, N-(3-aminopropyl)- is a synthetic aliphatic diamine compound. It belongs to the class of polyamines and is primarily used as a chemical intermediate. The compound features multiple amine functional groups, making it reactive and useful in polymerization and other synthetic processes. Its synthesis typically involves the alkylation of amines or reduction of corresponding nitriles.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Not applicable | Not applicable | Chemical intermediate |
Classic Accords
Tip: This compound is not recommended for use in fragrance formulations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not regulated by IFRA as it is not a fragrance ingredient.
RIFM Assessment
Not assessed by RIFM as it is not a fragrance material.
Sustainability
As an industrial chemical intermediate, sustainability considerations focus on production efficiency and waste reduction. Being synthetic, it doesn’t involve agricultural sourcing but requires energy-intensive manufacturing processes. Proper handling and disposal are important to minimize environmental impact.
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Ingredient Data Sheet
CAS 124-20-9Physical Properties
| Molecular Weight | 145.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | -1🔬 PubChem |
| Boiling Point | 129 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -4.296💻 Calculated |
| SMILES | C(CCNCCCN)CN🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Functional Groups | amine💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 129 ppm📖 van Gemert |
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: DTXSID4036645
Physical Properties
| Molecular Weight | 145.25 g/mol🔬 EPA CompTox |
| Density | 0.925 g/cm^3🔬 EPA CTX |
| Boiling Point | 241.132 °C📊 OPERA |
| Melting Point | 23.688 °C🔬 EPA CTX |
| Flash Point | 123.606 °C📊 OPERA |
| Refractive Index | 1.475 Dimensionless📊 OPERA |
| Molar Volume | 160.254 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | -0.479 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | -5.608 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -4.569 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.89 Log10 unitless📊 OPERA |
| Water Solubility | 3.274 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.011 mmHg📊 OPERA |
| Viscosity | 5.237 cP📊 OPERA |
| Surface Tension | 33.534 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 64.07 Ų💻 Computed |
| H-Bond Donors | 3 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.144 cm^3/mol📊 OPERA |
| Polarizability | 17.897 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.
