Back to Search
Molecule
3-(Acetyloxy)Benzaldehyde
CAS: 34231-78-2 · C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34231-78-2
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
34231-78-2
SMILES
CC(=O)Oc1cccc(C=O)c1
InChI Key
GVUMZPWBUAGJBP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3
Names and Synonyms
- 3-(Acetyloxy)Benzaldehyde Synonym
- Benzaldehyde, 3-(acetyloxy)- Synonym
- Benzaldehyde, m-hydroxy-, acetate Synonym
- 3-(Acetyloxy)benzaldehyde Synonym
- 3-Acetoxybenzaldehyde Synonym
- m-Acetoxybenzaldehyde Synonym
- m-Hydroxybenzaldehyde acetate Synonym
- 3-Formylphenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OC(=O)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVUMZPWBUAGJBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 3-(Acetyloxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4244 | RDKit |
| Molar Refractivity | 43.13850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
| Boiling Point | 140 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
