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Molecule
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
Identifiers
CAS Registry Number
2052-14-4
SMILES
CCCCOC(=O)c1ccccc1O
InChI Key
YFDUWSBGVPBWKF-UHFFFAOYSA-N
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
Names and Synonyms
- Butyl Salicylate Synonym
- Benzoic acid, 2-hydroxy-, butyl ester Synonym
- Salicylic acid, butyl ester Synonym
- Butyl salicylate Synonym
- Butyl 2-hydroxybenzoate Synonym
- Butyl o-hydroxybenzoate Synonym
- n-Butyl salicylate Synonym
- NSC 1511 Synonym
- NSC 403676 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0253 g/cm3 @ 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 |
| 2.3491 | RDKit | |
| Molar Refractivity | 53.297300000000035 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...
10 ppm
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1
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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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Quick conversion
MW = 194.23 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
