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Molecule
Methyl 3-Morpholinopropionate
CAS: 33611-43-7 · C8H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33611-43-7
- Molecular Formula
- C8H15NO3
- Molecular Mass
- 173.21 g/mol
Identifiers
CAS Registry Number
33611-43-7
SMILES
COC(=O)CCN1CCOCC1
InChI Key
YMSLLIGKMYXCPK-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO3/c1-11-8(10)2-3-9-4-6-12-7-5-9/h2-7H2,1H3
Names and Synonyms
- Methyl 3-Morpholinopropionate Synonym
- 4-Morpholinepropanoic acid, methyl ester Synonym
- 4-Morpholinepropionic acid, methyl ester Synonym
- Methyl 3-morpholinopropionate Synonym
- NSC 408953 Synonym
- Methyl 3-morpholinopropanoate Synonym
- 4-(2-(Methoxycarbonyl)ethyl)morpholine Synonym
- Methyl 3-(4-morpholinyl)propionate Synonym
- Methyl 4-morpholinepropanoate Synonym
- Methyl β-morphonyl-propionate Synonym
- 3-Morpholin-4-yl-propionic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.21 g/mol | CAS Common Chemistry |
| 173.212 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0711 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO3/c1-11-8(10)2-3-9-4-6-12-7-5-9/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMSLLIGKMYXCPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-morpholinopropionate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | -0.1183000000000003 | RDKit |
| -0.1183 | RDKit | |
| Molar Refractivity | 43.89200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 173.10519334 g/mol | RDKit |
| Boiling Point | 82 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| 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 = 173.21 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO3.
