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Molecule
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
Identifiers
CAS Registry Number
617-05-0
SMILES
CCOC(=O)c1ccc(O)c(OC)c1
InChI Key
MWAYRGBWOVHDDZ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Vanillate Synonym
- Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester Synonym
- Vanillic acid, ethyl ester Synonym
- Ethyl vanillate Synonym
- 4-Hydroxy-3-methoxybenzoic acid ethyl ester Synonym
- Ethyl 4-hydroxy-3-methoxybenzoate Synonym
- Ethyl 3-methoxy-4-hydroxybenzoate Synonym
- NSC 8513 Synonym
- Vanillin acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.5775 | RDKit |
| Molar Refractivity | 50.61530000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 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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| 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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
