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Methyl 5-Methylsalicylate
CAS: 22717-57-3 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22717-57-3
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Methyl 5-Methylsalicylate
Benzoic acid, 2-hydroxy-5-methyl-, methyl ester
2,5-Cresotic acid, methyl ester
Methyl 5-methylsalicylate
2-Hydroxy-5-methylbenzoic acid methyl ester
Methyl 2-hydroxy-5-methylbenzoate
NSC 165635
2-(Methoxycarbonyl)-4-methylphenol
Identifiers:
SMILES:
COC(=O)c1cc(C)ccc1O
InChI:
InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3
Key Properties
Boiling Point
244.5 °C
CAS Common Chemistry
Melting Point
-1 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1673 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 244.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQYUQKRFSSSGJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Methyl 5-methylsalicylate | 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 |
| Molar Refractivity | 44.183300000000024 | RDKit |
