Back to Search
Isoamyl Salicylate
CAS: 87-20-7 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-20-7
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Isoamyl Salicylate
Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
Salicylic acid, isopentyl ester
Isopentyl alcohol, salicylate
Isoamyl o-hydroxybenzoate
Isopentyl salicylate
Isoamyl salicylate
3-Methylbutyl salicylate
NSC 7952
Isoamyl 2-hydroxybenzoate
3-Methylbutyl 2-hydroxybenzoate
Isopentyl 2-hydroxybenzoate
Identifiers:
SMILES:
CC(C)CCOC(=O)c1ccccc1O
InChI:
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
Key Properties
Boiling Point
278 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Boiling Point | 278 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMGCQNGBLMMXEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.5951000000000017 | RDKit |
| Molar Refractivity | 57.84430000000004 | RDKit |
