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Heptylparaben
CAS: 1085-12-7 | C14H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1085-12-7
Molecular Formula:
C14H20O3
Molecular Mass:
236.31 g/mol
Names and Synonyms:
Heptylparaben
Benzoic acid, 4-hydroxy-, heptyl ester
Benzoic acid, p-hydroxy-, heptyl ester
Heptyl alcohol, p-hydroxybenzoate
Heptyl p-hydroxybenzoate
n-Heptyl p-hydroxybenzoate
Staypro WS 7
Heptyl paraben
Heptyl 4-hydroxybenzoate
Nipaheptyl
n-Heptyl 4-hydroxybenzoate
NSC 309818
Identifiers:
SMILES:
CCCCCCCOC(=O)c1ccc(O)cc1
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
Key Properties
Melting Point
49.8 °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 | 236.31 g/mol | CAS Common Chemistry |
| 236.311 g/mol | RDKit | |
| 236.1412445 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 |
| Molar Refractivity | 67.14830000000005 | RDKit |
