Back to Search
Ethyl Vanillate
CAS: 617-05-0 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-05-0
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Ethyl Vanillate
Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester
Vanillic acid, ethyl ester
Ethyl vanillate
4-Hydroxy-3-methoxybenzoic acid ethyl ester
Ethyl 4-hydroxy-3-methoxybenzoate
Ethyl 3-methoxy-4-hydroxybenzoate
NSC 8513
Vanillin acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(O)c(OC)c1
InChI:
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
Key Properties
Boiling Point
292 °C
CAS Common Chemistry
Melting Point
44 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Boiling Point | 292 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWAYRGBWOVHDDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Ethyl vanillate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.5775 | RDKit |
| Molar Refractivity | 50.61530000000003 | RDKit |
