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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
Names and Synonyms:
Ethyl 4-(1-Hydroxy-1-Methylethyl)-2-Propyl-1H-Imidazole-5-Carboxylate
1H-Imidazole-5-carboxylic acid, 4-(1-hydroxy-1-methylethyl)-2-propyl-, ethyl ester
1H-Imidazole-4-carboxylic acid, 5-(1-hydroxy-1-methylethyl)-2-propyl-, ethyl ester
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-carboxylate
2-Propyl-5-(1-hydroxy-1-methylethyl)-3H-imidazole-4-carboxylic acid ethyl ester
Ethyl 4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylate
4-(1-Hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid ethyl ester
Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-5-carboxylate
Identifiers:
SMILES:
CCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.30299999999997 g/mol | RDKit | |
| 240.1473925 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 |
| LogP | 1.7663 | RDKit |
| Molar Refractivity | 63.784000000000034 | RDKit |
