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Molecule
Hexyl 4-Hydroxybenzoate
CAS: 1083-27-8 · C13H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1083-27-8
- Molecular Formula
- C13H18O3
- Molecular Mass
- 222.28 g/mol
Identifiers
CAS Registry Number
1083-27-8
SMILES
CCCCCCOC(=O)c1ccc(O)cc1
InChI Key
ULULAZKOCFNOIM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
Names and Synonyms
- Hexyl 4-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, hexyl ester Synonym
- Benzoic acid, p-hydroxy-, hexyl ester Synonym
- Hexyl 4-hydroxybenzoate Synonym
- Hexyl p-hydroxybenzoate Synonym
- n-Hexyl 4-hydroxybenzoate Synonym
- Hexylparaben Synonym
- UA 12690 Synonym
- 4-Hydroxybenzoic acid hexyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.28 g/mol | CAS Common Chemistry |
| 222.28400000000002 g/mol | RDKit | |
| 222.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULULAZKOCFNOIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.6 °C | CAS Common Chemistry |
| Name | Hexyl 4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.1293000000000015 | RDKit |
| 3.1293 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 62.531300000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 222.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 222.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O3.
