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Molecule
(5S)-5-(Hydroxymethyl)-2-Pyrrolidinone
CAS: 17342-08-4 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17342-08-4
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
17342-08-4
SMILES
OC[C@@H]1CCC(O)=N1
InChI Key
HOBJEFOCIRXQKH-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1
Names and Synonyms
- (5S)-5-(Hydroxymethyl)-2-Pyrrolidinone Synonym
- 2-Pyrrolidinone, 5-(hydroxymethyl)-, (5S)- Synonym
- 2-Pyrrolidinone, 5-(hydroxymethyl)-, (S)- Synonym
- (5S)-5-(Hydroxymethyl)-2-pyrrolidinone Synonym
- (+)-5-(Hydroxymethyl)-2-pyrrolidinone Synonym
- (S)-5-(Hydroxymethyl)-2-pyrrolidone Synonym
- (S)-Pyroglutaminol Synonym
- (S)-5-(Hydroxymethyl)-2-pyrrolidinone Synonym
- (S)-2-(Hydroxymethyl)pyrrolidin-5-one Synonym
- (S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone Synonym
- (5S)-5-(hydroxymethyl)-2-pyrrolidinone Synonym
- (2S)-2-(Hydroxymethyl)-5-oxopyrrolidine Synonym
- 2-Pyrrolidinone 5-(hydroxymethyl)-, (5S)- 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=C1NC(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HOBJEFOCIRXQKH-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | (5S)-5-(Hydroxymethyl)-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82 Ų | RDKit |
| LogP | 0.09760000000000008 | RDKit |
| 0.0976 | RDKit | |
| Molar Refractivity | 30.171599999999987 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 | 147-149 °C @ 0.06 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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200 ppm
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| 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.
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MW = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
