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Pentyl P-Hydroxybenzoate
CAS: 6521-29-5 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6521-29-5
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Pentyl P-Hydroxybenzoate
Benzoic acid, 4-hydroxy-, pentyl ester
Benzoic acid, p-hydroxy-, pentyl ester
Pentyl 4-hydroxybenzoate
Pentyl p-hydroxybenzoate
Amyl p-hydroxybenzoate
n-Amyl 4-hydroxybenzoate
Pentyl paraben
NSC 309817
4-Hydroxybenzoic acid n-amyl ester
Identifiers:
SMILES:
CCCCCOC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
Key Properties
Boiling Point
165-167 °C @ Press: 1.5 Torr
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Boiling Point | 165-167 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNSSPLQZSUWFJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentyl p-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.739200000000001 | RDKit |
| Molar Refractivity | 57.91430000000004 | RDKit |
