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Isopropyl Salicylate
CAS: 607-85-2 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-85-2
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Isopropyl Salicylate
Benzoic acid, 2-hydroxy-, 1-methylethyl ester
Salicylic acid, isopropyl ester
Isopropyl salicylate
Isopropyl o-hydroxybenzoate
2-Hydroxybenzoic acid isopropyl ester
Identifiers:
SMILES:
CC(C)OC(=O)c1ccccc1O
InChI:
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
Key Properties
Boiling Point
238 °C
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropyl_salicylate | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEULQIJMIOWCHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl salicylate | 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 | 1.9574000000000003 | RDKit |
| Molar Refractivity | 48.65830000000003 | RDKit |
