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Molecule
1-Methyl-2-Pyrrolidineethanol
CAS: 67004-64-2 · C7H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67004-64-2
- Molecular Formula
- C7H15NO
- Molecular Mass
- 129.20 g/mol
Identifiers
CAS Registry Number
67004-64-2
SMILES
CN1CCCC1CCO
InChI Key
FYVMBPXFPFAECB-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO/c1-8-5-2-3-7(8)4-6-9/h7,9H,2-6H2,1H3
Names and Synonyms
- 1-Methyl-2-Pyrrolidineethanol Synonym
- 2-Pyrrolidineethanol, 1-methyl- Synonym
- 1-Methyl-2-pyrrolidineethanol Synonym
- 2-(2-Hydroxyethyl)-1-methylpyrrolidine Synonym
- 2-(2-Hydroxyethyl)-N-methylpyrrolidine Synonym
- 2-[N-Methylpyrrolidin-2-yl]ethanol Synonym
- N-Methyl-2-(2-hydroxyethyl)pyrrolidine Synonym
- 2-(1-Methylpyrrolidin-2-yl)ethanol Synonym
- N-Methyl-2-pyrrolidineethanol Synonym
- 2-(1-Methylpyrrolidin-2-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.203 g/mol | RDKit | |
| Canonical SMILES | OCCC1N(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO/c1-8-5-2-3-7(8)4-6-9/h7,9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYVMBPXFPFAECB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-2-pyrrolidineethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 0.4629999999999999 | RDKit |
| 0.463 | RDKit | |
| Molar Refractivity | 37.3548 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.1153641 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 129.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO.
