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Molecule
1-Methyl-3-Pyrrolidinol
CAS: 13220-33-2 · C5H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13220-33-2
- Molecular Formula
- C5H11NO
- Molecular Mass
- 101.15 g/mol
Identifiers
CAS Registry Number
13220-33-2
SMILES
CN1CCC(O)C1
InChI Key
FLVFPAIGVBQGET-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3
Names and Synonyms
- 1-Methyl-3-Pyrrolidinol Systematic Name
- 3-Pyrrolidinol, 1-methyl- Synonym
- 1-Methyl-3-pyrrolidinol Synonym
- N-Methyl-3-pyrrolidinol Synonym
- 3-Hydroxy-1-methylpyrrolidine Synonym
- 1-Methyl-3-hydroxypyrrolidine Synonym
- 3-Hydroxy-N-methylpyrrolidine Synonym
- N-Methyl-3-hydroxypyrrolidine Synonym
- NSC 89279 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.15 g/mol | CAS Common Chemistry |
| 101.14899999999999 g/mol | RDKit | |
| 101.149 g/mol | RDKit | |
| Canonical SMILES | OC1CN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FLVFPAIGVBQGET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-pyrrolidinol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | -0.31720000000000015 | RDKit |
| -0.3172 | RDKit | |
| Molar Refractivity | 28.120799999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.084063972 g/mol | RDKit |
| Boiling Point | 77 °C @ 16 Torr | CAS Common Chemistry |
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 = 101.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO.
