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4-(Hydroxymethyl)-5-Methylimidazole
CAS: 29636-87-1 | C5H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29636-87-1
Molecular Formula:
C5H8N2O
Molecular Weight:
112.13199999999998 g/mol
Names and Synonyms:
4-(Hydroxymethyl)-5-Methylimidazole
1H-Imidazole-5-methanol, 4-methyl-
Imidazole-4-methanol, 5-methyl-
1H-Imidazole-4-methanol, 5-methyl-
Imidazole-4(or 5)-methanol, 5(or 4)-methyl-
4-Methyl-1H-imidazole-5-methanol
4-(Hydroxymethyl)-5-methylimidazole
5-Methyl-4-imidazolemethanol
5-(Hydroxymethyl)-4-methylimidazole
5-Methyl-1H-imidazole-4-methanol
4-Methyl-5-imidazolemethanol
4-Methyl-5-(hydroxymethyl)imidazole
4-(Hydroxymethyl)-5-methyl-1H-imidazole
Identifiers:
SMILES:
Cc1nc[nH]c1CO
InChI:
InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-canonical-smile | OCC=1NC=NC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=AXJZCJSXNZZMDU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 136 °C None | Legacy Database |
| cas-name | 4-(Hydroxymethyl)-5-methylimidazole None | Legacy Database |
| LogP | 0.21041999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.13199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.063662876 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 48.91 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.24749999999999 | RDKit |
