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Isobutyl Salicylate
CAS: 87-19-4 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-19-4
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Isobutyl Salicylate
Benzoic acid, 2-hydroxy-, 2-methylpropyl ester
Salicylic acid, isobutyl ester
Isobutyl o-hydroxybenzoate
Isobutyl salicylate
2-Isobutoxycarbonylphenol
NSC 62140
Isobutyl 2-hydroxybenzoate
2-Methylpropyl 2-hydroxybenzoate
Identifiers:
SMILES:
CC(C)COC(=O)c1ccccc1O
InChI:
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
5.9 °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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTXDBYSCVQQBNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.9 °C | CAS Common Chemistry |
| Name | Isobutyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.2050000000000005 | RDKit |
| Molar Refractivity | 53.227300000000035 | RDKit |
