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Molecule
Methyl 2-Hydroxy-3-Methoxy-5-(2-Propen-1-Yl)Benzoate
CAS: 85614-43-3 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85614-43-3
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
85614-43-3
SMILES
C=CCc1cc(OC)c(O)c(C(=O)OC)c1
InChI Key
LYSUGZLJKRSLHM-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3
Names and Synonyms
- Methyl 2-Hydroxy-3-Methoxy-5-(2-Propen-1-Yl)Benzoate Common Name
- Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propen-1-yl)-, methyl ester Synonym
- Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propenyl)-, methyl ester Synonym
- Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoate Synonym
- Methyl 5-allyl-2-hydroxy-3-methoxybenzoate Synonym
- Methyl 5-allyl-3-methoxysalicylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=CC(OC)=C1O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYSUGZLJKRSLHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-55.5 °C | CAS Common Chemistry |
| Name | Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.9159 | RDKit |
| 1.79 | chempirical lib | |
| Molar Refractivity | 59.89930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 222.089208928 g/mol | RDKit |
| Boiling Point | 173-174 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
