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(5S)-5-(Hydroxymethyl)-2-Pyrrolidinone
CAS: 17342-08-4 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17342-08-4
Molecular Formula:
C5H9NO2
Molecular Weight:
115.132 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
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 |
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200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 115.13 g/mol | Legacy Database |
cas-boiling-point | 147-149 °C @ Press: 0.06 Torr None | Legacy Database |
cas-canonical-smile | O=C1NC(CO)CC1 None | Legacy Database |
cas-inchi | InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1 None | Legacy Database |
cas-inchi-key | InChIKey=HOBJEFOCIRXQKH-BYPYZUCNSA-N None | Legacy Database |
cas-melting-point | 86-87 °C None | Legacy Database |
cas-name | (5S)-5-(Hydroxymethyl)-2-pyrrolidinone None | Legacy Database |
LogP | 0.09760000000000008 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 115.132 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 52.82 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 30.171599999999987 | RDKit |