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Methyl Salicylate
CAS: 119-36-8 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-36-8
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
Methyl Salicylate
Benzoic acid, 2-hydroxy-, methyl ester
Salicylic acid, methyl ester
Methyl o-hydroxybenzoate
Methyl salicylate
Methyl 2-hydroxybenzoate
o-Hydroxybenzoic acid methyl ester
2-Hydroxybenzoic acid methyl ester
Analgit
Exagien
Flucarmit
2-(Methoxycarbonyl)phenol
Anthrapole ND
Wintergreen oil
2-Carbomethoxyphenol
NSC 8204
Ben Gay
Methyl ester of 2-hydroxy benzoic acid
Methyl ester 2-hydroxy benzoic acid
PredaLure
Holly oil
Identifiers:
SMILES:
COC(=O)c1ccccc1O
InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Key Properties
Boiling Point
220-224 °C
CAS Common Chemistry
Melting Point
-8.6 °C
CAS Common Chemistry
Density
1.18 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 | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.184 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_salicylate | CAS Common Chemistry |
| Boiling Point | 220-224 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.6 °C | CAS Common Chemistry |
| Name | Methyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1787999999999998 | RDKit |
| Molar Refractivity | 39.446300000000015 | RDKit |
