Back to Search
Molecule
Hexanoic Acid, 2-(4-Methyl-5-Thiazolyl)Ethyl Ester
CAS: 94159-32-7 · C12H19NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94159-32-7
- Molecular Formula
- C12H19NO2S
- Molecular Mass
- 241.36 g/mol
Identifiers
CAS Registry Number
94159-32-7
SMILES
CCCCCC(=O)OCCc1scnc1C
InChI Key
VJULDCZELAIZHC-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3
Names and Synonyms
- Hexanoic Acid, 2-(4-Methyl-5-Thiazolyl)Ethyl Ester Systematic Name
- Hexanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester Synonym
- 2-(4-Methyl-1,3-thiazol-5-yl)ethyl hexanoate Synonym
- 2-(4-Methylthiazol-5-yl)ethyl hexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.36 g/mol | CAS Common Chemistry |
| 241.35599999999997 g/mol | RDKit | |
| 241.356 g/mol | RDKit | |
| 243.242 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJULDCZELAIZHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 3.1175200000000016 | RDKit |
| 3.1175 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 65.65600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 241.113649848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 241.36 g/mol. Edit any field — others recompute live.
