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2-Methylbenzaldehyde
CAS: 529-20-4 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
529-20-4
Molecular Formula:
C8H8O
Molecular Weight:
120.15099999999998 g/mol
Names and Synonyms:
2-Methylbenzaldehyde
Benzaldehyde, 2-methyl-
o-Tolualdehyde
2-Methylbenzaldehyde
o-Methylbenzaldehyde
o-Toluic aldehyde
o-Tolylaldehyde
2-Tolualdehyde
2-Formyltoluene
NSC 103152
Identifiers:
SMILES:
Cc1ccccc1C=O
InChI:
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.15 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Methylbenzaldehyde None | Legacy Database |
| cas-boiling-point | 200 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1C=CC=CC1C None | Legacy Database |
| cas-density | 1.0342 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 2-Methylbenzaldehyde None | Legacy Database |
| wikipedia-name | 2-Methylbenzaldehyde None | Legacy Database |
| LogP | 1.80752 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.15099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.566500000000005 | RDKit |
