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1-Pyrrolidineethanol
CAS: 2955-88-6 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2955-88-6
Molecular Formula:
C6H13NO
Molecular Weight:
115.176 g/mol
Names and Synonyms:
1-Pyrrolidineethanol
NSC 26883
2-(Pyrrolidin-1-yl)ethan-1-ol
1-Pyrrolidineethanol
2-(1-Pyrrolidino)ethanol
N-(2-Hydroxyethyl)pyrrolidine
2-Pyrrolidinoethanol
1-(2-Hydroxyethyl)pyrrolidine
2-(1-Pyrrolidinyl)ethanol
N-(β-Hydroxyethyl)pyrrolidine
Epolamine
2-(Pyrrolidinyl)ethanol
Identifiers:
SMILES:
OCCN1CCCC1
InChI:
InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.07449999999999979 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 187-189 °C None | Legacy Database |
| cas-canonical-smile | OCCN1CCCC1 None | Legacy Database |
| cas-density | 0.9785 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XBRDBODLCHKXHI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205 °C (decomp) None | Legacy Database |
| cas-name | 1-Pyrrolidineethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.759799999999984 | RDKit |
