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Molecule
Benzoic Acid, 5-Acetyl-2-Hydroxy-, Methyl Ester
CAS: 16475-90-4 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16475-90-4
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
16475-90-4
SMILES
COC(=O)c1cc(C(C)=O)ccc1O
InChI Key
XLSMGNNWSRNTIQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
Names and Synonyms
- Benzoic Acid, 5-Acetyl-2-Hydroxy-, Methyl Ester Systematic Name
- Methyl 5-acetylsalicylate Synonym
- Methyl 3-acetyl-6-hydroxybenzoate Synonym
- Methyl 5-acetyl-2-hydroxybenzoate Synonym
- 5-Acetyl-2-hydroxybenzoic acid methyl ester Synonym
- Methyl 2-hydroxy-5-acetylbenzoate Synonym
- NSC 67867 Synonym
- 5-Acetylsalicylic acid methyl ester Synonym
- Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 5-acetyl-, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.186 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.3814 | RDKit |
| Molar Refractivity | 49.45080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
