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Molecule
(+)-3-Pyrrolidinol
CAS: 100243-39-8 · C4H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100243-39-8
- Molecular Formula
- C4H9NO
- Molecular Mass
- 87.12 g/mol
Identifiers
CAS Registry Number
100243-39-8
SMILES
O[C@H]1CCNC1
InChI Key
JHHZLHWJQPUNKB-BYPYZUCNSA-N
InChI
InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1
Names and Synonyms
- (+)-3-Pyrrolidinol Common Name
- 3-Pyrrolidinol, (3S)- Synonym
- 3-Pyrrolidinol, (S)- Synonym
- (3S)-3-Pyrrolidinol Synonym
- (S)-3-Pyrrolidinol Synonym
- (S)-3-Hydroxypyrrolidine Synonym
- (3S)-3-Hydroxypyrrolidine Synonym
- (3S)-Pyrrolidinol Synonym
- (S)-(+)-3-Pyrrolidinol Synonym
- 3-(S)-Hydroxypyrrolidine Synonym
- (+)-3-Pyrrolidinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.122 g/mol | RDKit | |
| Canonical SMILES | OC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JHHZLHWJQPUNKB-BYPYZUCNSA-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 87.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO.
