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(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
Names and Synonyms:
(5S)-5-(Hydroxymethyl)-2-Pyrrolidinone
2-Pyrrolidinone, 5-(hydroxymethyl)-, (5S)-
2-Pyrrolidinone, 5-(hydroxymethyl)-, (S)-
(5S)-5-(Hydroxymethyl)-2-pyrrolidinone
(+)-5-(Hydroxymethyl)-2-pyrrolidinone
(S)-5-(Hydroxymethyl)-2-pyrrolidone
(S)-Pyroglutaminol
(S)-5-(Hydroxymethyl)-2-pyrrolidinone
(S)-2-(Hydroxymethyl)pyrrolidin-5-one
(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone
(5S)-5-(hydroxymethyl)-2-pyrrolidinone
(2S)-2-(Hydroxymethyl)-5-oxopyrrolidine
2-Pyrrolidinone 5-(hydroxymethyl)-, (5S)-
Identifiers:
SMILES:
OC[C@@H]1CCC(O)=N1
InChI:
InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1
Key Properties
Boiling Point
147-149 °C @ Press: 0.06 Torr
CAS Common Chemistry
Melting Point
86-87 °C
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 | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Boiling Point | 147-149 °C @ Press: 0.06 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 30.171599999999987 | RDKit |
