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Benzoic Acid, 5-Acetyl-2-Hydroxy-, Methyl Ester
CAS: 16475-90-4 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16475-90-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Benzoic Acid, 5-Acetyl-2-Hydroxy-, Methyl Ester
Methyl 5-acetylsalicylate
Methyl 3-acetyl-6-hydroxybenzoate
Methyl 5-acetyl-2-hydroxybenzoate
5-Acetyl-2-hydroxybenzoic acid methyl ester
Methyl 2-hydroxy-5-acetylbenzoate
NSC 67867
5-Acetylsalicylic acid methyl ester
Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester
Salicylic acid, 5-acetyl-, methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(C(C)=O)ccc1O
InChI:
InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
Key Properties
Melting Point
55 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLSMGNNWSRNTIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.3814 | RDKit |
| Molar Refractivity | 49.45080000000002 | RDKit |
