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Glycol Salicylate
CAS: 87-28-5 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-28-5
Molecular Formula:
C9H10O4
Molecular Mass:
182.18 g/mol
Names and Synonyms:
Glycol Salicylate
Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester
Salicylic acid, 2-hydroxyethyl ester
Ethylene glycol, monosalicylate
GL 7
Ethylene glycol salicylate
Glycol monosalicylate
Glycol salicylate
Glysal
2-Hydroxyethyl salicylate
Monoglycol salicylate
Spirosal
β-Hydroxyethyl salicylate
Espirosal
Rheumacyl
Sarocol
2-Hydroxyethyl 2-hydroxybenzoate
Norgesic
Saliment
Identifiers:
SMILES:
O=C(OCCO)c1ccccc1O
InChI:
InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
Key Properties
Boiling Point
169-172 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
Density
1.26 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 | 182.18 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2563 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 169-172 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCO)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVYLCBNXHHHPSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | Glycol salicylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.5412999999999999 | RDKit |
| Molar Refractivity | 45.475100000000026 | RDKit |
