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Molecule
Pentyl paraben
CAS: 6521-29-5 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6521-29-5
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
6521-29-5
SMILES
CCCCCOC(=O)c1ccc(O)cc1
InChI Key
ZNSSPLQZSUWFJT-UHFFFAOYSA-N
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
Names and Synonyms
- Pentyl paraben Synonym
- n-Amyl 4-hydroxybenzoate Synonym
- Pentyl P-Hydroxybenzoate Synonym
- Benzoic acid, 4-hydroxy-, pentyl ester Synonym
- Benzoic acid, p-hydroxy-, pentyl ester Synonym
- Pentyl 4-hydroxybenzoate Synonym
- Pentyl p-hydroxybenzoate Synonym
- Amyl p-hydroxybenzoate Synonym
- NSC 309817 Synonym
- 4-Hydroxybenzoic acid n-amyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.257 g/mol | RDKit | |
| 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 |
| 2.7392 | RDKit | |
| Molar Refractivity | 57.91430000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
| Boiling Point | 165-167 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
