Back to Search
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
Names and Synonyms:
Acetovanillin
Benzaldehyde, 4-(acetyloxy)-3-methoxy-
Vanillin, acetate
4-(Acetyloxy)-3-methoxybenzaldehyde
Acetovanillin
4-Acetoxy-3-methoxybenzaldehyde
Acetylvanillin
O-Acetylvanillin
4-O-Acetylvanillin
4-Formyl-2-methoxyphenol acetate
4-Formyl-2-methoxyphenyl acetate
4-Acetoxy-5-methoxybenzaldehyde
NSC 25863
NSC 8499
Identifiers:
SMILES:
COc1cc(C=O)ccc1OC(C)=O
InChI:
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
Key Properties
Melting Point
77 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999995 g/mol | RDKit | |
| 194.0579088 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 |
| Molar Refractivity | 49.69050000000002 | RDKit |
