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Ethylvanillin
CAS: 121-32-4 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-32-4
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Ethylvanillin
Benzaldehyde, 3-ethoxy-4-hydroxy-
3-Ethoxy-4-hydroxybenzaldehyde
Bourbonal
Ethavan
Ethovan
Ethylprotal
Protocatechuic aldehyde ethyl ether
Quantrovanil
Vanillal
Ethylvanillin
4-Hydroxy-3-ethoxybenzaldehyde
Vanirom
2-Ethoxy-4-formylphenol
Rhodiarome
NSC 1803
NSC 67240
Arovanillon
3-Ethylvanillin
YS 065
Identifiers:
SMILES:
CCOc1cc(C=O)ccc1O
InChI:
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
77.5 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 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 | RDKit |
