Back to Search
Molecule
3-Methylbenzaldehyde
CAS: 620-23-5 · C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 620-23-5
- Molecular Formula
- C8H8O
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
620-23-5
SMILES
Cc1cccc(C=O)c1
InChI Key
OVWYEQOVUDKZNU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
Names and Synonyms
- 3-Methylbenzaldehyde Synonym
- Benzaldehyde, 3-methyl- Synonym
- m-Tolualdehyde Synonym
- 3-Methylbenzaldehyde Synonym
- m-Methylbenzaldehyde Synonym
- m-Formyltoluene Synonym
- 3-Tolualdehyde Synonym
- NSC 1244 Synonym
- NSC 89859 Synonym
- 3-Methylphenylcarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999998 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.80752 | RDKit |
| 1.8075 | RDKit | |
| Molar Refractivity | 36.566500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 120.057514876 g/mol | RDKit |
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 = 120.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O.
