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Molecule
Methyl 4-Methoxybenzeneacetate
CAS: 23786-14-3 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23786-14-3
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
23786-14-3
SMILES
COC(=O)Cc1ccc(OC)cc1
InChI Key
ZQYLDVNTWDEAJI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
Names and Synonyms
- Methyl 4-Methoxybenzeneacetate Common Name
- Benzeneacetic acid, 4-methoxy-, methyl ester Synonym
- Acetic acid, (p-methoxyphenyl)-, methyl ester Synonym
- Methyl 4-methoxybenzeneacetate Synonym
- Methyl (4-methoxyphenyl)acetate Synonym
- Methyl (p-methoxyphenyl)acetate Synonym
- Methyl 2-(p-methoxyphenyl)acetate Synonym
- (4-Methoxyphenyl)acetic acid methyl ester Synonym
- Methyl 4-anisoleacetate Synonym
- 4-Methoxybenzeneacetic acid methyl ester Synonym
- Methyl 2-(4-methoxyphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQYLDVNTWDEAJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-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 | 48.71400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 158 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
