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5-Thiazoleethanol, 4-Methyl-, 5-Acetate
CAS: 656-53-1 | C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
656-53-1
Molecular Formula:
C8H11NO2S
Molecular Mass:
185.25 g/mol
Names and Synonyms:
5-Thiazoleethanol, 4-Methyl-, 5-Acetate
5-Thiazoleethanol, 4-methyl-, 5-acetate
5-Thiazoleethanol, 4-methyl-, acetate (ester)
5-Thiazoleethanol, 4-methyl-, acetate
5-(2-Acetoxyethyl)-4-methylthiazole
4-Methyl-5-(β-acetoxyethyl)thiazole
2-(4-Methylthiazol-5-yl)ethylacetate
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetate
Identifiers:
SMILES:
CC(=O)OCCc1scnc1C
InChI:
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
123 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
112 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.24800000000002 g/mol | RDKit | |
| 185.051049592 g/mol | RDKit | |
| Boiling Point | 123 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRTCWNPLKVVXIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 5-Thiazoleethanol, 4-methyl-, 5-acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 1.55712 | RDKit |
| Molar Refractivity | 47.188000000000024 | RDKit |
