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Molecule
4-Morpholineacetic Acid
CAS: 3235-69-6 · C6H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3235-69-6
- Molecular Formula
- C6H11NO3
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
3235-69-6
SMILES
O=C(O)CN1CCOCC1
InChI Key
VIWZVFVJPXTXPA-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
Names and Synonyms
- 4-Morpholineacetic Acid Systematic Name
- 4-Morpholineacetic acid Synonym
- Morpholinoacetic acid Synonym
- 2-(4-Morpholinyl)acetic acid Synonym
- 4-Morpholinoacetic acid Synonym
- Morpholin-4-ylacetic acid Synonym
- N-(Carboxymethyl)morpholine Synonym
- 2-(Morpholino)acetic acid Synonym
- 2-Morpholin-4-ium-4-ylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VIWZVFVJPXTXPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163.5 °C | CAS Common Chemistry |
| Name | 4-Morpholineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
| 49.77 Ų | RDKit | |
| 49.54 Ų | chempirical lib | |
| LogP | -0.5968 | RDKit |
| Molar Refractivity | 34.8948 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 145.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3.
