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2-Ethylhexyl 4-Hydroxybenzoate
CAS: 5153-25-3 | C15H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5153-25-3
Molecular Formula:
C15H22O3
Molecular Mass:
250.34 g/mol
Names and Synonyms:
2-Ethylhexyl 4-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, 2-ethylhexyl ester
Benzoic acid, p-hydroxy-, 2-ethylhexyl ester
2-Ethylhexyl 4-hydroxybenzoate
2-Ethylhexyl p-hydroxybenzoate
p-Hydroxybenzoic acid 2-ethylhexyl ester
Ethylhexyl p-hydroxybenzoate
EH-PB
Identifiers:
SMILES:
CCCCC(CC)COC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3
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 | 250.34 g/mol | CAS Common Chemistry |
| 250.338 g/mol | RDKit | |
| 250.156894564 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTIMKVIDORQQFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl 4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.765400000000003 | RDKit |
| Molar Refractivity | 71.69530000000005 | RDKit |
