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Hexyl 4-Hydroxybenzoate
CAS: 1083-27-8 | C13H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1083-27-8
Molecular Formula:
C13H18O3
Molecular Mass:
222.28 g/mol
Names and Synonyms:
Hexyl 4-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, hexyl ester
Benzoic acid, p-hydroxy-, hexyl ester
Hexyl 4-hydroxybenzoate
Hexyl p-hydroxybenzoate
n-Hexyl 4-hydroxybenzoate
Hexylparaben
UA 12690
4-Hydroxybenzoic acid hexyl ester
Identifiers:
SMILES:
CCCCCCOC(=O)c1ccc(O)cc1
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
Key Properties
Melting Point
48.6 °C
CAS Common Chemistry
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 | 222.28 g/mol | CAS Common Chemistry |
| 222.28400000000002 g/mol | RDKit | |
| 222.125594436 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 |
| Molar Refractivity | 62.531300000000044 | RDKit |
