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Molecule
Dodecyl 4-Hydroxybenzoate
CAS: 2664-60-0 · C19H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2664-60-0
- Molecular Formula
- C19H30O3
- Molecular Mass
- 306.45 g/mol
Identifiers
CAS Registry Number
2664-60-0
SMILES
CCCCCCCCCCCCOC(=O)c1ccc(O)cc1
InChI Key
BAYSQTBAJQRACX-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15,20H,2-11,16H2,1H3
Names and Synonyms
- Dodecyl 4-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, dodecyl ester Synonym
- Benzoic acid, p-hydroxy-, dodecyl ester Synonym
- Dodecyl 4-hydroxybenzoate Synonym
- Dodecyl p-hydroxybenzoate Synonym
- Lauryl p-hydroxybenzoate Synonym
- n-Dodecyl p-hydroxybenzoate Synonym
- Lauryl 4-hydroxybenzoate Synonym
- p-Hydroxybenzoic acid dodecyl ester Synonym
- NSC 309822 Synonym
- POB-C 12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.45 g/mol | CAS Common Chemistry |
| 306.44599999999997 g/mol | RDKit | |
| 306.446 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19(21)17-12-14-18(20)15-13-17/h12-15,20H,2-11,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAYSQTBAJQRACX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dodecyl 4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.469900000000006 | RDKit |
| 5.4699 | RDKit | |
| 5.17 | chempirical lib | |
| Molar Refractivity | 90.23330000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 306.21949481999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 306.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O3.
