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2,5-Dimethylbenzaldehyde
CAS: 5779-94-2 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5779-94-2
Molecular Formula:
C9H10O
Molecular Weight:
134.178 g/mol
Names and Synonyms:
2,5-Dimethylbenzaldehyde
Isoxylaldehyde
2,5-Dimethylbenzaldehyde
Benzaldehyde, 2,5-dimethyl-
Identifiers:
SMILES:
Cc1ccc(C)c(C=O)c1
InChI:
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
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 | 134.18 g/mol | Legacy Database |
| cas-boiling-point | 220 °C None | Legacy Database |
| cas-canonical-smile | O=CC1=CC(=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SMUVABOERCFKRW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethylbenzaldehyde None | Legacy Database |
| LogP | 2.11594 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.178 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 41.303500000000014 | RDKit |
