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Methyl 2-Methoxybenzeneacetate
CAS: 27798-60-3 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27798-60-3
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Methyl 2-Methoxybenzeneacetate
Benzeneacetic acid, 2-methoxy-, methyl ester
Acetic acid, (o-methoxyphenyl)-, methyl ester
Methyl 2-methoxybenzeneacetate
Methyl o-methoxyphenylacetate
Methyl (2-methoxyphenyl)acetate
NSC 245109
2-Methoxyphenylacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)Cc1ccccc1OC
InChI:
InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3
Key Properties
Melting Point
70.3-71.0 °C @ Solvent: Ethanol, 41%
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNQRSYFOIRGRKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.3-71.0 °C @ Solvent: Ethanol, 41% | CAS Common Chemistry |
| Name | Methyl 2-methoxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.4106999999999998 | RDKit |
| Molar Refractivity | 48.714000000000034 | RDKit |
