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Molecule
Benzoic Acid, 2-Hydroxy-3-Methyl-, Methyl Ester
CAS: 23287-26-5 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23287-26-5
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
23287-26-5
SMILES
COC(=O)c1cccc(C)c1O
InChI Key
SUHLUMKZPUMAFP-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3
Names and Synonyms
- Benzoic Acid, 2-Hydroxy-3-Methyl-, Methyl Ester Systematic Name
- Benzoic acid, 2-hydroxy-3-methyl-, methyl ester Synonym
- 2,3-Cresotic acid, methyl ester Synonym
- Methyl o-cresotinate Synonym
- 2-Hydroxy-3-methylbenzoic acid methyl ester Synonym
- Methyl 3-methylsalicylate Synonym
- Methyl 2-hydroxy-3-methylbenzoate Synonym
- Levegal PT Synonym
- NSC 165638 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1683 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUHLUMKZPUMAFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-hydroxy-3-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4872199999999998 | RDKit |
| 1.4872 | RDKit | |
| Molar Refractivity | 44.183300000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 166.18 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
