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Molecule
Diethylpropargylamine
CAS: 4079-68-9 · C7H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4079-68-9
- Molecular Formula
- C7H13N
- Molecular Mass
- 111.19 g/mol
Identifiers
CAS Registry Number
4079-68-9
SMILES
C#CCN(CC)CC
InChI Key
JZJXKEWVUBVOEH-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
Names and Synonyms
- Diethylpropargylamine Common Name
- 3-(Diethylamino)-1-propyne Synonym
- Propargyldiethylamine Synonym
- 2-Propyn-1-amine, N,N-diethyl- Synonym
- 2-Propynylamine, N,N-diethyl- Synonym
- N,N-Diethyl-2-propyn-1-amine Synonym
- 3-(Diethylamino)propyne Synonym
- N,N-Diethylpropargylamine Synonym
- Diethylpropargylamine Synonym
- 3-(N,N-Diethylamino)propyne Synonym
- N,N-Diethyl-2-propynylamine Synonym
- 1-(Diethylamino)-2-propyne Synonym
- NSC 63868 Synonym
- Golpanol DEP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.19 g/mol | CAS Common Chemistry |
| 111.18799999999999 g/mol | RDKit | |
| 111.188 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8042 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZJXKEWVUBVOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethylpropargylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 0.9614 | RDKit |
| Molar Refractivity | 36.621 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 111.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 111.19 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N.
