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1-Methyl-3-Pyrrolidinol
CAS: 13220-33-2 | C5H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13220-33-2
Molecular Formula:
C5H11NO
Molecular Weight:
101.14899999999999 g/mol
Names and Synonyms:
1-Methyl-3-Pyrrolidinol
NSC 89279
N-Methyl-3-hydroxypyrrolidine
3-Hydroxy-N-methylpyrrolidine
1-Methyl-3-hydroxypyrrolidine
3-Hydroxy-1-methylpyrrolidine
N-Methyl-3-pyrrolidinol
1-Methyl-3-pyrrolidinol
3-Pyrrolidinol, 1-methyl-
Identifiers:
SMILES:
CN1CCC(O)C1
InChI:
InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3
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 |
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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 | 101.14899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.31720000000000015 | RDKit |
| molecular_mass | 101.15 g/mol | Legacy Database |
| cas-boiling-point | 77 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | OC1CN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FLVFPAIGVBQGET-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methyl-3-pyrrolidinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.120799999999985 | RDKit |
