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Morpholine, 3-Methyl-, Hydrochloride (1:1), (3S)-
CAS: 1022094-03-6 | C5H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1022094-03-6
Molecular Formula:
C5H12ClNO
Molecular Weight:
137.61 g/mol
Names and Synonyms:
Morpholine, 3-Methyl-, Hydrochloride (1:1), (3S)-
Morpholine, 3-methyl-, hydrochloride (1:1), (3S)-
(3S)-3-Methylmorpholine hydrochloride
(S)-3-Methylmorpholine hydrochloride
(3S)-Methylmorpholine hydrochloride
(S)-3-Methylmorpholine HCL
Identifiers:
SMILES:
C[C@H]1COCCN1.Cl
InChI:
InChI=1S/C5H11NO.ClH/c1-5-4-7-3-2-6-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.61 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.060741684 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4164999999999999 | RDKit |
| molecular_mass | 137.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O1CCNC(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO.ClH/c1-5-4-7-3-2-6-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MSOCQCWIEBVSLF-JEDNCBNOSA-N None | Legacy Database |
| cas-melting-point | >200 °C None | Legacy Database |
| cas-name | Morpholine, 3-methyl-, hydrochloride (1:1), (3S)- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.531699999999994 | RDKit |
