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2-(4-Methyl-5-Thiazolyl)Ethyl Butanoate
CAS: 94159-31-6 | C10H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94159-31-6
Molecular Formula:
C10H15NO2S
Molecular Mass:
213.30 g/mol
Names and Synonyms:
2-(4-Methyl-5-Thiazolyl)Ethyl Butanoate
1-Butyryloxy-2-(4-methyl-thiazol-5-yl)-ethane
2-(4-Methyl-1,3-thiazol-5-yl)ethyl butanoate
2-(4-Methylthiazol-5-yl)ethyl butyrate
Butanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester
2-(4-Methyl-5-thiazolyl)ethyl butanoate
Identifiers:
SMILES:
CCCC(=O)OCCc1scnc1C
InChI:
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
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 | 213.30 g/mol | CAS Common Chemistry |
| 213.302 g/mol | RDKit | |
| 213.08234972 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDRZNYCKSKHESZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Methyl-5-thiazolyl)ethyl butanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.33732 | RDKit |
| Molar Refractivity | 56.422000000000025 | RDKit |
