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Molecule
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 Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
5779-94-2
SMILES
Cc1ccc(C)c(C=O)c1
InChI Key
SMUVABOERCFKRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
Names and Synonyms
- 2,5-Dimethylbenzaldehyde Systematic Name
- Benzaldehyde, 2,5-dimethyl- Synonym
- 2,5-Dimethylbenzaldehyde Synonym
- Isoxylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.178 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMUVABOERCFKRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.11594 | RDKit |
| 2.1159 | RDKit | |
| Molar Refractivity | 41.303500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 134.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 134.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
