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Molecule
Ethylvanillin
CAS: 121-32-4 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-32-4
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
121-32-4
SMILES
CCOc1cc(C=O)ccc1O
InChI Key
CBOQJANXLMLOSS-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
Names and Synonyms
- Ethylvanillin Synonym
- Benzaldehyde, 3-ethoxy-4-hydroxy- Synonym
- 3-Ethoxy-4-hydroxybenzaldehyde Synonym
- Bourbonal Synonym
- Ethavan Synonym
- Ethovan Synonym
- Ethylprotal Synonym
- Protocatechuic aldehyde ethyl ether Synonym
- Quantrovanil Synonym
- Vanillal Synonym
- Ethylvanillin Synonym
- 4-Hydroxy-3-ethoxybenzaldehyde Synonym
- Vanirom Synonym
- 2-Ethoxy-4-formylphenol Synonym
- Rhodiarome Synonym
- NSC 1803 Synonym
- NSC 67240 Synonym
- Arovanillon Synonym
- 3-Ethylvanillin Synonym
- YS 065 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylvanillin | CAS Common Chemistry |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(O)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CBOQJANXLMLOSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.5 °C | CAS Common Chemistry |
| Name | Ethylvanillin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6034 | RDKit |
| Molar Refractivity | 44.66330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
