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2-Propenoic Acid, (3-Methoxyphenyl)Methyl Ester
CAS: 144261-46-1 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144261-46-1
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
2-Propenoic Acid, (3-Methoxyphenyl)Methyl Ester
2-Propenoic acid, (3-methoxyphenyl)methyl ester
(3-Methoxyphenyl)methyl 2-propenoate
(3-Methoxyphenyl)methyl prop-2-enoate
3-Methoxybenzyl acrylate
3-Methoxybenzyl prop-2-enoate
Identifiers:
SMILES:
C=CC(=O)OCc1cccc(OC)c1
InChI:
InChI=1S/C11H12O3/c1-3-11(12)14-8-9-5-4-6-10(7-9)13-2/h3-7H,1,8H2,2H3
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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=C(OC)C1)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-3-11(12)14-8-9-5-4-6-10(7-9)13-2/h3-7H,1,8H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRQCJLZJUDPOKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, (3-methoxyphenyl)methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9243999999999999 | RDKit |
| Molar Refractivity | 52.98700000000003 | RDKit |
