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Molecule
Methyl 4-Acetoxybenzoate
CAS: 24262-66-6 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24262-66-6
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
24262-66-6
SMILES
COC(=O)c1ccc(OC(C)=O)cc1
InChI Key
PGJQPLVEUVHSFQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3
Names and Synonyms
- Methyl 4-Acetoxybenzoate Synonym
- Benzoic acid, 4-(acetyloxy)-, methyl ester Synonym
- Benzoic acid, p-hydroxy-, methyl ester, acetate Synonym
- Methyl p-acetoxybenzoate Synonym
- p-(Methoxycarbonyl)phenyl acetate Synonym
- Methyl 4-acetoxybenzoate Synonym
- 4-(Methoxycarbonyl)phenyl acetate Synonym
- 4-Acetoxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(OC(=O)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGJQPLVEUVHSFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | Methyl 4-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 | 1.3985 | 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
9
8
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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
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
