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1-(2-Hydroxyethyl)-2-Pyrrolidinone
CAS: 3445-11-2 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3445-11-2
Molecular Formula:
C6H11NO2
Molecular Weight:
129.15900000000002 g/mol
Names and Synonyms:
1-(2-Hydroxyethyl)-2-Pyrrolidinone
2-Pyrrolidinone, 1-(2-hydroxyethyl)-
1-(2-Hydroxyethyl)-2-pyrrolidinone
N-(β-Hydroxyethyl)-2-pyrrolidinone
N-(2-Hydroxyethyl)-2-pyrrolidinone
1-(β-Hydroxyethyl)-2-pyrrolidone
1-(2-Hydroxyethyl)-2-pyrrolidone
N-(β-Hydroxyethyl)-2-pyrrolidone
N-(2-Hydroxyethyl)-2-pyrrolidone
N-(2-Hydroxyethyl)pyrrolidone
2-(2-Oxopyrrolidin-1-yl)ethanol
HEP
1-(2-Hydroxyethyl)-2-oxopyrrolidine
1-(2-Hydroxylethyl)-2-pyrrolidone
2-Hydroxyethylpyrrolidin-2-one
Identifiers:
SMILES:
O=C1CCCN1CCO
InChI:
InChI=1S/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2
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 | 129.15900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 40.540000000000006 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.39889999999999975 | RDKit |
| molecular_mass | 129.16 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 295 °C None | Legacy Database |
| cas-canonical-smile | O=C1N(CCO)CCC1 None | Legacy Database |
| cas-density | 1.1435 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO2/c8-5-4-7-3-1-2-6(7)9/h8H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WDQFELCEOPFLCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20 °C None | Legacy Database |
| cas-name | 1-(2-Hydroxyethyl)-2-pyrrolidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.899799999999985 | RDKit |
