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Ethyl 2-Hydroxy-6-Methylbenzoate
CAS: 6555-40-4 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6555-40-4
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Ethyl 2-Hydroxy-6-Methylbenzoate
Benzoic acid, 2-hydroxy-6-methyl-, ethyl ester
2,6-Cresotic acid, ethyl ester
Ethyl 6-methylsalicylate
Ethyl 2-hydroxy-6-methylbenzoate
2-Hydroxy-6-methylbenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(C)cccc1O
InChI:
InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3
Key Properties
Boiling Point
85-95 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
42-45 °C @ Solvent: Ligroine
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 85-95 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C(O)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4-6,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWXBNUYCDMPLEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-45 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Ethyl 2-hydroxy-6-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8773199999999997 | RDKit |
| Molar Refractivity | 48.80030000000003 | RDKit |
