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Amyl Salicylate
CAS: 2050-08-0 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-08-0
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Amyl Salicylate
Benzoic acid, 2-hydroxy-, pentyl ester
Salicylic acid, pentyl ester
Salicylic acid, amyl ester
Amyl salicylate
Pentyl salicylate
NSC 403668
NSC 44877
NSC 46125
2-Hydroxybenzoic acid pentyl ester
Identifiers:
SMILES:
CCCCCOC(=O)c1ccccc1O
InChI:
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Density
1.06 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 | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0552 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RANVDUNFZBMTBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.7392000000000016 | RDKit |
| Molar Refractivity | 57.91430000000004 | RDKit |
