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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 Mass:
143.19 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
Key Properties
Boiling Point
138-140 °C @ Press: 1 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18600000000004 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Boiling Point | 138-140 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CCCO)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c9-6-2-5-8-4-1-3-7(8)10/h9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVDGNRZPDAXOQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Hydroxypropyl)-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | -0.008799999999999863 | RDKit |
| Molar Refractivity | 37.516799999999996 | RDKit |
