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Molecule
Isoamyl Salicylate
CAS: 87-20-7 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-20-7
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
87-20-7
SMILES
CC(C)CCOC(=O)c1ccccc1O
InChI Key
PMGCQNGBLMMXEW-UHFFFAOYSA-N
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
Names and Synonyms
- Isoamyl Salicylate Common Name
- Benzoic acid, 2-hydroxy-, 3-methylbutyl ester Synonym
- Salicylic acid, isopentyl ester Synonym
- Isopentyl alcohol, salicylate Synonym
- Isoamyl o-hydroxybenzoate Synonym
- Isopentyl salicylate Synonym
- Isoamyl salicylate Synonym
- 3-Methylbutyl salicylate Synonym
- NSC 7952 Synonym
- Isoamyl 2-hydroxybenzoate Synonym
- 3-Methylbutyl 2-hydroxybenzoate Synonym
- Isopentyl 2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.257 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 |
| 2.5951 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 57.84430000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
