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Molecule
Imidazole-1-Ethanol
CAS: 1615-14-1 · C5H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1615-14-1
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
1615-14-1
SMILES
OCCn1ccnc1
InChI Key
AMSDWLOANMAILF-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2
Names and Synonyms
- Imidazole-1-Ethanol Synonym
- 1H-Imidazole-1-ethanol Synonym
- Imidazole-1-ethanol Synonym
- 1-(β-Hydroxyethyl)imidazole Synonym
- 1-(2-Hydroxyethyl)imidazole Synonym
- 2-(1′-Imidazolyl)ethanol Synonym
- 2-(Imidazol-1-yl)ethanol Synonym
- N-(2-Hydroxyethyl)imidazole Synonym
- N-(2-Hydroxyethyl)-1H-imidazole Synonym
- 1-(2′-Hydroxyethyl)imidazole Synonym
- 2-(1H-Imidazol-1-yl)ethanol Synonym
- 1-(2-Hydroxyethyl)-1H-imidazole Synonym
- 2-(1H-Imidazol-1-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.13199999999998 g/mol | RDKit | |
| 112.132 g/mol | RDKit | |
| 113.14 g/mol | chempirical lib | |
| Canonical SMILES | OCCN1C=NC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AMSDWLOANMAILF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | Imidazole-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | -0.12460000000000004 | RDKit |
| -0.1246 | RDKit | |
| Molar Refractivity | 29.31279999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
| Boiling Point | 202-206 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 112.13 g/mol. Edit any field — others recompute live.
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