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Molecule
4-(Hydroxymethyl)-5-Methylimidazole
CAS: 29636-87-1 · C5H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29636-87-1
- Molecular Formula
- C5H8N2O
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
29636-87-1
SMILES
Cc1nc[nH]c1CO
InChI Key
AXJZCJSXNZZMDU-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)
Names and Synonyms
- 4-(Hydroxymethyl)-5-Methylimidazole Synonym
- 1H-Imidazole-5-methanol, 4-methyl- Synonym
- Imidazole-4-methanol, 5-methyl- Synonym
- 1H-Imidazole-4-methanol, 5-methyl- Synonym
- Imidazole-4(or 5)-methanol, 5(or 4)-methyl- Synonym
- 4-Methyl-1H-imidazole-5-methanol Synonym
- 4-(Hydroxymethyl)-5-methylimidazole Synonym
- 5-Methyl-4-imidazolemethanol Synonym
- 5-(Hydroxymethyl)-4-methylimidazole Synonym
- 5-Methyl-1H-imidazole-4-methanol Synonym
- 4-Methyl-5-imidazolemethanol Synonym
- 4-Methyl-5-(hydroxymethyl)imidazole Synonym
- 4-(Hydroxymethyl)-5-methyl-1H-imidazole 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 | OCC=1NC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=AXJZCJSXNZZMDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 4-(Hydroxymethyl)-5-methylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 0.21041999999999994 | RDKit |
| 0.2104 | RDKit | |
| Molar Refractivity | 29.24749999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 112.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2O.
