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N-(Hydroxymethyl)-2-Pyrrolidone
CAS: 15438-71-8 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15438-71-8
Molecular Formula:
C5H9NO2
Molecular Weight:
115.132 g/mol
Names and Synonyms:
N-(Hydroxymethyl)-2-Pyrrolidone
2-Pyrrolidinone, 1-(hydroxymethyl)-
1-(Hydroxymethyl)-2-pyrrolidinone
N-Methylolpyrrolidone
N-Methylol-2-pyrrolidinone
N-Methylolpyrrolidinone
N-Methylol-2-pyrrolidone
N-(Hydroxymethyl)-2-pyrrolidinone
1-Hydroxymethyl-2-pyrrolidinone
1-(Hydroxymethyl)-2-pyrrolidone
N-(Hydroxymethyl)-2-pyrrolidone
NSC 84227
N-Hydroxymethylpyrrolidone
Identifiers:
SMILES:
O=C1CCCN1CO
InChI:
InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 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 | 40.540000000000006 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.44139999999999996 | RDKit |
| molecular_mass | 115.13 g/mol | Legacy Database |
| cas-boiling-point | 185-188 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(CO)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PJEXUIKBGBSHBS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77-79.5 °C None | Legacy Database |
| cas-name | N-(Hydroxymethyl)-2-pyrrolidone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.032799999999988 | RDKit |
