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Molecule
3,5-Dimethyl-4-Hydroxybenzaldehyde
CAS: 2233-18-3 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2233-18-3
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
2233-18-3
SMILES
Cc1cc(C=O)cc(C)c1O
InChI Key
UYGBSRJODQHNLQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
Names and Synonyms
- 3,5-Dimethyl-4-Hydroxybenzaldehyde Systematic Name
- Benzaldehyde, 4-hydroxy-3,5-dimethyl- Synonym
- 4-Hydroxy-3,5-dimethylbenzaldehyde Synonym
- 4-Formyl-2,6-xylenol Synonym
- 3,5-Dimethyl-4-hydroxybenzaldehyde Synonym
- NSC 128405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYGBSRJODQHNLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5-115 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 3,5-Dimethyl-4-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8215399999999997 | RDKit |
| 1.8215 | RDKit | |
| Molar Refractivity | 42.96830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
