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Methyl 2-Hydroxy-3-Methoxy-5-(2-Propen-1-Yl)Benzoate
CAS: 85614-43-3 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85614-43-3
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Methyl 2-Hydroxy-3-Methoxy-5-(2-Propen-1-Yl)Benzoate
Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propen-1-yl)-, methyl ester
Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propenyl)-, methyl ester
Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoate
Methyl 5-allyl-2-hydroxy-3-methoxybenzoate
Methyl 5-allyl-3-methoxysalicylate
Identifiers:
SMILES:
C=CCc1cc(OC)c(O)c(C(=O)OC)c1
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
Key Properties
Boiling Point
173-174 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
55-55.5 °C
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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Boiling Point | 173-174 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.9159 | RDKit |
| Molar Refractivity | 59.89930000000003 | RDKit |
