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3-Pyrrolidinol
CAS: 40499-83-0 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40499-83-0
Molecular Formula:
C4H9NO
Molecular Mass:
87.12 g/mol
Names and Synonyms:
3-Pyrrolidinol
3-Pyrrolidinol
3-Pyrrolidinol, (±)-
3-Hydroxypyrrolidine
(±)-3-Pyrrolidinol
(RS)-3-Pyrrolidinol
(±)-3-Hydroxypyrrolidine
NSC 89294
Pyrrolidin-3-ol
Pyrrolidine-3-ol
Identifiers:
SMILES:
OC1CCNC1
InChI:
InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2
Key Properties
Boiling Point
102-103 °C @ Press: 12 Torr
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 | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.068413908 g/mol | RDKit | |
| Boiling Point | 102-103 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JHHZLHWJQPUNKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrrolidinol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | -0.6594 | RDKit |
| Molar Refractivity | 23.493499999999994 | RDKit |
