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Molecule
1-Pyrrolidineethanol
CAS: 2955-88-6 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2955-88-6
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
2955-88-6
SMILES
OCCN1CCCC1
InChI Key
XBRDBODLCHKXHI-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
Names and Synonyms
- 1-Pyrrolidineethanol Synonym
- NSC 26883 Synonym
- 2-(Pyrrolidin-1-yl)ethan-1-ol Synonym
- 1-Pyrrolidineethanol Synonym
- 2-(1-Pyrrolidino)ethanol Synonym
- N-(2-Hydroxyethyl)pyrrolidine Synonym
- 2-Pyrrolidinoethanol Synonym
- 1-(2-Hydroxyethyl)pyrrolidine Synonym
- 2-(1-Pyrrolidinyl)ethanol Synonym
- N-(β-Hydroxyethyl)pyrrolidine Synonym
- Epolamine Synonym
- 2-(Pyrrolidinyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.176 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9785 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 187-189 °C | CAS Common Chemistry |
| Canonical SMILES | OCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 1-Pyrrolidineethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.07449999999999979 | RDKit |
| 0.0745 | RDKit | |
| Molar Refractivity | 32.759799999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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Quick conversion
MW = 115.18 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
