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Methyl 2-Acetoxybenzoate
CAS: 580-02-9 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
580-02-9
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Methyl 2-Acetoxybenzoate
Benzoic acid, 2-(acetyloxy)-, methyl ester
Salicylic acid acetate, methyl ester
Salicylic acid, methyl ester, acetate
Acetylsalicylic acid, methyl ester
Methyl acetylsalicylate
Methyl aspirin
Methyl rhodin
Methylrhodine
Methyl O-acetylsalicylate
Methyl o-acetoxybenzoate
Aspirin methyl ester
Methyl 2-acetoxybenzoate
NSC 403847
Identifiers:
SMILES:
COC(=O)c1ccccc1OC(C)=O
InChI:
InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3
Key Properties
Boiling Point
134-136 °C
CAS Common Chemistry
Melting Point
51.5 °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 |
| 194.18599999999995 g/mol | RDKit | |
| 194.0579088 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 |
| Molar Refractivity | 49.09050000000003 | RDKit |
