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Methyl 4-Methoxybenzeneacetate
CAS: 23786-14-3 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23786-14-3
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Methyl 4-Methoxybenzeneacetate
Benzeneacetic acid, 4-methoxy-, methyl ester
Acetic acid, (p-methoxyphenyl)-, methyl ester
Methyl 4-methoxybenzeneacetate
Methyl (4-methoxyphenyl)acetate
Methyl (p-methoxyphenyl)acetate
Methyl 2-(p-methoxyphenyl)acetate
(4-Methoxyphenyl)acetic acid methyl ester
Methyl 4-anisoleacetate
4-Methoxybenzeneacetic acid methyl ester
Methyl 2-(4-methoxyphenyl)acetate
Identifiers:
SMILES:
COC(=O)Cc1ccc(OC)cc1
InChI:
InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
Key Properties
Boiling Point
158 °C @ Press: 19 Torr
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 |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 158 °C @ Press: 19 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 48.71400000000003 | RDKit |
