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4-Morpholineacetic Acid
CAS: 3235-69-6 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3235-69-6
Molecular Formula:
C6H11NO3
Molecular Weight:
145.158 g/mol
Names and Synonyms:
4-Morpholineacetic Acid
2-Morpholin-4-ium-4-ylacetate
2-(Morpholino)acetic acid
N-(Carboxymethyl)morpholine
Morpholin-4-ylacetic acid
4-Morpholinoacetic acid
2-(4-Morpholinyl)acetic acid
Morpholinoacetic acid
4-Morpholineacetic acid
Identifiers:
SMILES:
O=C(O)CN1CCOCC1
InChI:
InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CN1CCOCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=VIWZVFVJPXTXPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 162-163.5 °C None | Legacy Database |
| cas-name | 4-Morpholineacetic acid None | Legacy Database |
| LogP | -0.5968 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.769999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.8948 | RDKit |
