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Molecule
Ethyl 4-(1-Hydroxy-1-Methylethyl)-2-Propyl-1H-Imidazole-5-Carboxylate
CAS: 144689-93-0 · C12H20N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144689-93-0
- Molecular Formula
- C12H20N2O3
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
144689-93-0
SMILES
CCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChI Key
KZBJJAFGNMRRHN-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
Names and Synonyms
- Ethyl 4-(1-Hydroxy-1-Methylethyl)-2-Propyl-1H-Imidazole-5-Carboxylate Systematic Name
- 1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-, ethyl ester Synonym
- 1H-Imidazole-4-carboxylic acid, 5-(1-hydroxy-1-methylethyl)-2-propyl-, ethyl ester Synonym
- Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate Synonym
- 2-Propyl-5-(1-hydroxy-1-methylethyl)-3H-imidazole-4-carboxylic acid ethyl ester Synonym
- Ethyl 4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylate Synonym
- 4-(1-Hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid ethyl ester Synonym
- Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.30299999999997 g/mol | RDKit | |
| 240.303 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1NC(=NC1C(O)(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KZBJJAFGNMRRHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.21000000000001 Ų | RDKit |
| 75.21 Ų | RDKit | |
| 70.92 Ų | chempirical lib | |
| LogP | 1.7663 | RDKit |
| Molar Refractivity | 63.784000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 240.1473925 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 240.30 g/mol. Edit any field — others recompute live.
