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Molecule
2-Propenoic Acid, (3-Methoxyphenyl)Methyl Ester
CAS: 144261-46-1 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144261-46-1
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
144261-46-1
SMILES
C=CC(=O)OCc1cccc(OC)c1
InChI Key
GRQCJLZJUDPOKY-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-3-11(12)14-8-9-5-4-6-10(7-9)13-2/h3-7H,1,8H2,2H3
Names and Synonyms
- 2-Propenoic Acid, (3-Methoxyphenyl)Methyl Ester Systematic Name
- 2-Propenoic acid, (3-methoxyphenyl)methyl ester Synonym
- (3-Methoxyphenyl)methyl 2-propenoate Synonym
- (3-Methoxyphenyl)methyl prop-2-enoate Synonym
- 3-Methoxybenzyl acrylate Synonym
- 3-Methoxybenzyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999997 g/mol | RDKit | |
| 192.214 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 |
| 1.9244 | RDKit | |
| Molar Refractivity | 52.98700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
