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Molecule
N-(Hydroxymethyl)-2-Pyrrolidone
CAS: 15438-71-8 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15438-71-8
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
15438-71-8
SMILES
O=C1CCCN1CO
InChI Key
PJEXUIKBGBSHBS-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2
Names and Synonyms
- N-(Hydroxymethyl)-2-Pyrrolidone Synonym
- 2-Pyrrolidinone, 1-(hydroxymethyl)- Synonym
- 1-(Hydroxymethyl)-2-pyrrolidinone Synonym
- N-Methylolpyrrolidone Synonym
- N-Methylol-2-pyrrolidinone Synonym
- N-Methylolpyrrolidinone Synonym
- N-Methylol-2-pyrrolidone Synonym
- N-(Hydroxymethyl)-2-pyrrolidinone Synonym
- 1-Hydroxymethyl-2-pyrrolidinone Synonym
- 1-(Hydroxymethyl)-2-pyrrolidone Synonym
- N-(Hydroxymethyl)-2-pyrrolidone Synonym
- NSC 84227 Synonym
- N-Hydroxymethylpyrrolidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| Canonical SMILES | O=C1N(CO)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c7-4-6-3-1-2-5(6)8/h7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJEXUIKBGBSHBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-79.5 °C | CAS Common Chemistry |
| Name | N-(Hydroxymethyl)-2-pyrrolidone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | -0.44139999999999996 | RDKit |
| -0.4414 | RDKit | |
| Molar Refractivity | 28.032799999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
| Boiling Point | 185-188 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
