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Molecule
N-Propargylmorpholine
CAS: 5799-76-8 · C7H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5799-76-8
- Molecular Formula
- C7H11NO
- Molecular Mass
- 125.17 g/mol
Identifiers
CAS Registry Number
5799-76-8
SMILES
C#CCN1CCOCC1
InChI Key
OKDZHAQIKCVKFE-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO/c1-2-3-8-4-6-9-7-5-8/h1H,3-7H2
Names and Synonyms
- N-Propargylmorpholine Common Name
- N-Propargylmorpholine Synonym
- 3-Morpholino-1-propyne Synonym
- 3-(4-Morpholinyl)-1-propyne Synonym
- 1-Morpholino-2-propyne Synonym
- Morpholine, 4-(2-propyn-1-yl)- Synonym
- Morpholine, 4-(2-propynyl)- Synonym
- 4-(2-Propyn-1-yl)morpholine Synonym
- N-(2-Propynyl)morpholine Synonym
- 3-(N-Morpholinyl)propyne Synonym
- 4-Propargylmorpholine Synonym
- 4-(2-Propynyl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.17 g/mol | CAS Common Chemistry |
| 125.17099999999999 g/mol | RDKit | |
| 125.171 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0009 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO/c1-2-3-8-4-6-9-7-5-8/h1H,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OKDZHAQIKCVKFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Propargylmorpholine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | -0.04820000000000002 | RDKit |
| -0.0482 | RDKit | |
| Molar Refractivity | 36.092 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 125.084063972 g/mol | RDKit |
| Boiling Point | 64 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 125.17 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO.
