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Butyl Salicylate
CAS: 2052-14-4 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2052-14-4
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Butyl Salicylate
Benzoic acid, 2-hydroxy-, butyl ester
Salicylic acid, butyl ester
Butyl salicylate
Butyl 2-hydroxybenzoate
Butyl o-hydroxybenzoate
n-Butyl salicylate
NSC 1511
NSC 403676
Identifiers:
SMILES:
CCCCOC(=O)c1ccccc1O
InChI:
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3
Key Properties
Boiling Point
271 °C
CAS Common Chemistry
Melting Point
-5.9 °C
CAS Common Chemistry
Density
1.03 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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0253 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFDUWSBGVPBWKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.9 °C | CAS Common Chemistry |
| Name | Butyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.3491000000000013 | RDKit |
| Molar Refractivity | 53.297300000000035 | RDKit |
