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Dodecyl 4-Hydroxybenzoate
CAS: 2664-60-0 | C19H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2664-60-0
Molecular Formula:
C19H30O3
Molecular Mass:
306.45 g/mol
Names and Synonyms:
Dodecyl 4-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, dodecyl ester
Benzoic acid, p-hydroxy-, dodecyl ester
Dodecyl 4-hydroxybenzoate
Dodecyl p-hydroxybenzoate
Lauryl p-hydroxybenzoate
n-Dodecyl p-hydroxybenzoate
Lauryl 4-hydroxybenzoate
p-Hydroxybenzoic acid dodecyl ester
NSC 309822
POB-C 12
Identifiers:
SMILES:
CCCCCCCCCCCCOC(=O)c1ccc(O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.45 g/mol | CAS Common Chemistry |
| 306.44599999999997 g/mol | RDKit | |
| 306.21949481999997 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 |
| Molar Refractivity | 90.23330000000006 | RDKit |
