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Molecule
N,N-Diethyl-1,4-Pentanediamine
CAS: 140-80-7 · C9H22N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 140-80-7
- Molecular Formula
- C9H22N2
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
140-80-7
SMILES
CCN(CC)CCCC(C)N
InChI Key
CAPCBAYULRXQAN-UHFFFAOYSA-N
InChI
InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3
Names and Synonyms
- N,N-Diethyl-1,4-Pentanediamine Synonym
- 1,4-Pentanediamine, N1,N1-diethyl- Synonym
- N1,N1-Diethyl-1,4-pentanediamine Synonym
- 2-Amino-5-(diethylamino)pentane Synonym
- 2-Amino-5-diethylamino-n-pentane Synonym
- 4-Amino-1-(diethylamino)pentane Synonym
- 1-(Diethylamino)-4-aminopentane Synonym
- δ-(Diethylamino)-α-methylbutylamine Synonym
- Novoldiamine Synonym
- 1-Methyl-4-(diethylamino)butylamine Synonym
- 4-(Diethylamino)-1-methylbutylamine Synonym
- 5-(Diethylamino)-2-pentylamine Synonym
- N5,N5-Diethyl-2,5-pentanediamine Synonym
- 5-(Diethylamino)-2-pentanamine Synonym
- N,N-Diethyl-1,4-pentanediamine Synonym
- NSC 2606 Synonym
- (4-Aminopentyl)diethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.289 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.819 g/cm3 @ 26 °C | CAS Common Chemistry | |
| Boiling Point | 201 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)CCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CAPCBAYULRXQAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-44 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-1,4-pentanediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.4556 | RDKit |
| Molar Refractivity | 50.67140000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.17829870399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
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MW = 158.29 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
