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Molecule
Methyl 2-Acetoxybenzoate
CAS: 580-02-9 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 580-02-9
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
580-02-9
SMILES
COC(=O)c1ccccc1OC(C)=O
InChI Key
ONWPLBKWMAUFGZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
Names and Synonyms
- Methyl 2-Acetoxybenzoate Common Name
- Benzoic acid, 2-(acetyloxy)-, methyl ester Synonym
- Salicylic acid acetate, methyl ester Synonym
- Salicylic acid, methyl ester, acetate Synonym
- Acetylsalicylic acid, methyl ester Synonym
- Methyl acetylsalicylate Synonym
- Methyl aspirin Synonym
- Methyl rhodin Synonym
- Methylrhodine Synonym
- Methyl O-acetylsalicylate Synonym
- Methyl o-acetoxybenzoate Synonym
- Aspirin methyl ester Synonym
- Methyl 2-acetoxybenzoate Synonym
- NSC 403847 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999995 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Boiling Point | 134-136 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONWPLBKWMAUFGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5 °C | CAS Common Chemistry |
| Name | Methyl 2-acetoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.3984999999999999 | RDKit |
| 1.3985 | RDKit | |
| Molar Refractivity | 49.09050000000003 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
