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Molecule
Octyl P-Hydroxybenzoate
CAS: 1219-38-1 · C15H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1219-38-1
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
1219-38-1
SMILES
CCCCCCCCOC(=O)c1ccc(O)cc1
InChI Key
RIKCMEDSBFQFAL-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
Names and Synonyms
- Octyl P-Hydroxybenzoate Common Name
- Benzoic acid, 4-hydroxy-, octyl ester Synonym
- Benzoic acid, p-hydroxy-, octyl ester Synonym
- Octyl p-hydroxybenzoate Synonym
- Octyl 4-hydroxybenzoate Synonym
- n-Octyl p-hydroxybenzoate Synonym
- n-Octyl 4-hydroxybenzoate Synonym
- p-Hydroxybenzoic acid octyl ester Synonym
- NSC 309820 Synonym
- Octyl paraben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33800000000002 g/mol | RDKit | |
| 250.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIKCMEDSBFQFAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.0 °C | CAS Common Chemistry |
| Name | Octyl p-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.909500000000003 | RDKit |
| 3.9095 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 71.76530000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 250.156894564 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 = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
