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Molecule
Isobutyl Salicylate
CAS: 87-19-4 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-19-4
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
87-19-4
SMILES
CC(C)COC(=O)c1ccccc1O
InChI Key
PTXDBYSCVQQBNF-UHFFFAOYSA-N
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
Names and Synonyms
- Isobutyl Salicylate Common Name
- Benzoic acid, 2-hydroxy-, 2-methylpropyl ester Synonym
- Salicylic acid, isobutyl ester Synonym
- Isobutyl o-hydroxybenzoate Synonym
- Isobutyl salicylate Synonym
- 2-Isobutoxycarbonylphenol Synonym
- NSC 62140 Synonym
- Isobutyl 2-hydroxybenzoate Synonym
- 2-Methylpropyl 2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 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 |
| 2.205 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.227300000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
