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Molecule
Heptylparaben
CAS: 1085-12-7 · C14H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1085-12-7
- Molecular Formula
- C14H20O3
- Molecular Mass
- 236.31 g/mol
Identifiers
CAS Registry Number
1085-12-7
SMILES
CCCCCCCOC(=O)c1ccc(O)cc1
InChI Key
ZTJORNVITHUQJA-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
Names and Synonyms
- Heptylparaben Synonym
- Benzoic acid, 4-hydroxy-, heptyl ester Synonym
- Benzoic acid, p-hydroxy-, heptyl ester Synonym
- Heptyl alcohol, p-hydroxybenzoate Synonym
- Heptyl p-hydroxybenzoate Synonym
- n-Heptyl p-hydroxybenzoate Synonym
- Staypro WS 7 Synonym
- Heptyl paraben Synonym
- Heptyl 4-hydroxybenzoate Synonym
- Nipaheptyl Synonym
- n-Heptyl 4-hydroxybenzoate Synonym
- NSC 309818 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.31 g/mol | CAS Common Chemistry |
| 236.311 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heptylparaben | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49.8 °C | CAS Common Chemistry |
| Name | Heptyl p-hydroxybenzoate | CAS Common Chemistry |
| Heptylparaben | CAS Common Chemistry | |
| Heavy Atom Count | 17 | 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 | 3.5194000000000027 | RDKit |
| 3.5194 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 67.14830000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 236.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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|---|
200 ppm
180
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 236.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O3.
