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Methyl Vanillate
CAS: 3943-74-6 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3943-74-6
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
Methyl Vanillate
Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
Vanillic acid, methyl ester
Methyl 3-methoxy-4-hydroxybenzoate
Methyl vanillate
Methyl 4-hydroxy-3-methoxybenzoate
4-Hydroxy-3-methoxybenzoic acid methyl ester
NSC 74385
Identifiers:
SMILES:
COC(=O)c1ccc(O)c(OC)c1
InChI:
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
Key Properties
Boiling Point
286 °C
CAS Common Chemistry
Melting Point
64 °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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Boiling Point | 286 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Methyl vanillate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.1874 | RDKit |
| Molar Refractivity | 45.99830000000002 | RDKit |
