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(+)-3-Pyrrolidinol
CAS: 100243-39-8 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100243-39-8
Molecular Formula:
C4H9NO
Molecular Weight:
87.12199999999999 g/mol
Names and Synonyms:
(+)-3-Pyrrolidinol
Common Name
3-Pyrrolidinol, (S)-
Synonym
(S)-(+)-3-Pyrrolidinol
Synonym
(3S)-Pyrrolidinol
Synonym
(S)-3-Hydroxypyrrolidine
Synonym
(S)-3-Pyrrolidinol
Synonym
3-Pyrrolidinol, (3S)-
Synonym
(+)-3-Pyrrolidinol
Synonym
3-(S)-Hydroxypyrrolidine
Synonym
(3S)-3-Hydroxypyrrolidine
Synonym
(3S)-3-Pyrrolidinol
Synonym
Identifiers:
SMILES:
O[C@H]1CCNC1
InChI:
InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6594 | RDKit |
| molecular_mass | 87.12 g/mol | Legacy Database |
| cas-canonical-smile | OC1CNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JHHZLHWJQPUNKB-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (+)-3-Pyrrolidinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.493499999999994 | RDKit |