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1-(3-Hydroxypropyl)-2-Pyrrolidinone
CAS: 62012-15-1 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62012-15-1
Molecular Formula:
C7H13NO2
Molecular Weight:
143.18600000000004 g/mol
Names and Synonyms:
1-(3-Hydroxypropyl)-2-Pyrrolidinone
2-Pyrrolidinone, 1-(3-hydroxypropyl)-
1-(3-Hydroxypropyl)-2-pyrrolidinone
1-(3-Hydroxypropyl)-2-pyrrolidone
1-(3-Hydroxy-1-propyl)-2-pyrrolidone
1-(3-Hydroxypropyl)-2-pyrrolidineone
3-(2-Oxopyrrolidin-1-yl)propanol
Identifiers:
SMILES:
O=C1CCCN1CCCO
InChI:
InChI=1S/C7H13NO2/c9-6-2-5-8-4-1-3-7(8)10/h9H,1-6H2
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 | 143.18600000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | -0.008799999999999863 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-boiling-point | 138-140 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1N(CCCO)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO2/c9-6-2-5-8-4-1-3-7(8)10/h9H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CVDGNRZPDAXOQO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(3-Hydroxypropyl)-2-pyrrolidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.516799999999996 | RDKit |
