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Ethylparaben
CAS: 120-47-8 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-47-8
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
120-47-8
SMILES
CCOC(=O)c1ccc(O)cc1
InChI Key
NUVBSKCKDOMJSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
Names and Synonyms
- Ethylparaben Common Name
- Nipazin A Synonym
- Benzoic acid, 4-hydroxy-, ethyl ester Synonym
- Benzoic acid, p-hydroxy-, ethyl ester Synonym
- Aseptoform E Synonym
- Bonomold OE Synonym
- p-Carbethoxyphenol Synonym
- Easeptol Synonym
- Ethyl p-hydroxybenzoate Synonym
- Ethyl parasept Synonym
- p-Hydroxybenzoic acid ethyl ester Synonym
- Nipagin A Synonym
- Solbrol A Synonym
- Tegosept E Synonym
- Ethylparaben Synonym
- Ethyl 4-hydroxybenzoate Synonym
- 4-Hydroxybenzoic acid ethyl ester Synonym
- p-(Ethoxycarbonyl)phenol Synonym
- Napagin A Synonym
- Sobrol A Synonym
- Ethyl Butex Synonym
- Mycocten Synonym
- p-Hydroxybenzoate ethyl ester Synonym
- 4-(Ethoxycarbonyl)phenol Synonym
- 4-Carbethoxyphenol Synonym
- Aseptine A Synonym
- Aseptin A Synonym
- Mekkings E Synonym
- Ethyl nipagin Synonym
- NSC 23514 Synonym
- NSC 8510 Synonym
- E 214 Synonym
- 4-Hydroxybenzoic ethyl ester Synonym
- Ethyl parahydroxybenzoate Synonym
- Ethyparaben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylparaben | CAS Common Chemistry |
| Boiling Point | 297.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUVBSKCKDOMJSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Ethylparaben | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5689 | RDKit |
| Molar Refractivity | 44.06330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C9H10O3.
