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Molecule
Acetovanillin
CAS: 881-68-5 · C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 881-68-5
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
881-68-5
SMILES
COc1cc(C=O)ccc1OC(C)=O
InChI Key
PZSJOBKRSVRODF-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
Names and Synonyms
- Acetovanillin Common Name
- Benzaldehyde, 4-(acetyloxy)-3-methoxy- Synonym
- Vanillin, acetate Synonym
- 4-(Acetyloxy)-3-methoxybenzaldehyde Synonym
- Acetovanillin Synonym
- 4-Acetoxy-3-methoxybenzaldehyde Synonym
- Acetylvanillin Synonym
- O-Acetylvanillin Synonym
- 4-O-Acetylvanillin Synonym
- 4-Formyl-2-methoxyphenol acetate Synonym
- 4-Formyl-2-methoxyphenyl acetate Synonym
- 4-Acetoxy-5-methoxybenzaldehyde Synonym
- NSC 25863 Synonym
- NSC 8499 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999995 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC(=O)C)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZSJOBKRSVRODF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Acetovanillin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.4329999999999998 | RDKit |
| 1.433 | RDKit | |
| Molar Refractivity | 49.69050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
