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Molecule
N1,N1-Dibutyl-1,2-Ethanediamine
CAS: 3529-09-7 · C10H24N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3529-09-7
- Molecular Formula
- C10H24N2
- Molecular Mass
- 172.32 g/mol
Identifiers
CAS Registry Number
3529-09-7
SMILES
CCCCN(CCN)CCCC
InChI Key
PWNDYKKNXVKQJO-UHFFFAOYSA-N
InChI
InChI=1S/C10H24N2/c1-3-5-8-12(10-7-11)9-6-4-2/h3-11H2,1-2H3
Names and Synonyms
- N1,N1-Dibutyl-1,2-Ethanediamine Synonym
- 1,2-Ethanediamine, N1,N1-dibutyl- Synonym
- Ethylenediamine, N,N-dibutyl- Synonym
- 1,2-Ethanediamine, N,N-dibutyl- Synonym
- N1,N1-Dibutyl-1,2-ethanediamine Synonym
- N,N-Dibutylethylenediamine Synonym
- 2-(Dibutylamino)ethylamine Synonym
- N,N-Dibutyl-1,2-ethanediamine Synonym
- NSC 100948 Synonym
- N,N-Dibutyl-1,2-diaminoethane Synonym
- (2-Aminoethyl)dibutylamine Synonym
- 1,2-Ethanediamine N1,N1-dibutyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.32 g/mol | CAS Common Chemistry |
| 172.31599999999997 g/mol | RDKit | |
| 172.316 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8255 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NCCN(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N2/c1-3-5-8-12(10-7-11)9-6-4-2/h3-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWNDYKKNXVKQJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | N1,N1-Dibutyl-1,2-ethanediamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.8472999999999997 | RDKit |
| 1.8473 | RDKit | |
| Molar Refractivity | 55.31040000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.19394876799998 g/mol | RDKit |
| Boiling Point | 98-101 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.32 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H24N2.
