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1-Methyl-2-Pyrrolidinemethanol
CAS: 3554-65-2 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3554-65-2
Molecular Formula:
C6H13NO
Molecular Weight:
115.17599999999999 g/mol
Names and Synonyms:
1-Methyl-2-Pyrrolidinemethanol
2-Pyrrolidinemethanol, 1-methyl-
1-Methyl-2-pyrrolidinemethanol
2-(Hydroxymethyl)-1-methylpyrrolidine
(±)-1-Methyl-2-pyrrolidinemethanol
N-Methylpyrrolidine-2-methanol
(1-Methylpyrrolidin-2-yl)methanol
NSC 45497
N-Methylprolinol
Identifiers:
SMILES:
CN1CCCC1CO
InChI:
InChI=1S/C6H13NO/c1-7-4-2-3-6(7)5-8/h6,8H,2-5H2,1H3
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 |
|---|
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 | 115.18 g/mol | Legacy Database |
| cas-boiling-point | 67-68 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | OCC1N(C)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c1-7-4-2-3-6(7)5-8/h6,8H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VCOJPHPOVDIRJK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methyl-2-pyrrolidinemethanol None | Legacy Database |
| LogP | 0.0728999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.17599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.47 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.737799999999986 | RDKit |
