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Molecule
Methyl 2-Methoxybenzeneacetate
CAS: 27798-60-3 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27798-60-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
27798-60-3
SMILES
COC(=O)Cc1ccccc1OC
InChI Key
BNQRSYFOIRGRKV-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3
Names and Synonyms
- Methyl 2-Methoxybenzeneacetate Common Name
- Benzeneacetic acid, 2-methoxy-, methyl ester Synonym
- Acetic acid, (o-methoxyphenyl)-, methyl ester Synonym
- Methyl 2-methoxybenzeneacetate Synonym
- Methyl o-methoxyphenylacetate Synonym
- Methyl (2-methoxyphenyl)acetate Synonym
- NSC 245109 Synonym
- 2-Methoxyphenylacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 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 |
| 1.4107 | RDKit | |
| Molar Refractivity | 48.714000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
