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Molecule
Butylparaben
CAS: 94-26-8 · C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-26-8
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
94-26-8
SMILES
CCCCOC(=O)c1ccc(O)cc1
InChI Key
QFOHBWFCKVYLES-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
Names and Synonyms
- Butylparaben Common Name
- Tegosept B Synonym
- Solbrol B Synonym
- Benzoic acid, 4-hydroxy-, butyl ester Synonym
- Benzoic acid, p-hydroxy-, butyl ester Synonym
- Aseptoform Butyl Synonym
- Butoben Synonym
- Butyl chemosept Synonym
- Butyl p-hydroxybenzoate Synonym
- Butylparaben Synonym
- Butyl Tegosept Synonym
- p-Hydroxybenzoic acid butyl ester Synonym
- Nipabutyl Synonym
- Preserval B Synonym
- n-Butyl p-hydroxybenzoate Synonym
- Butyl 4-hydroxybenzoate Synonym
- SPF Synonym
- 4-Hydroxybenzoic acid butyl ester Synonym
- Butyl parasept Synonym
- Tegosept Butyl Synonym
- Butyl Butex Synonym
- 4-(Butoxycarbonyl)phenol Synonym
- n-Butylparaben Synonym
- n-Butyl 4-hydroxybenzoate Synonym
- Mekkings B Synonym
- Butyl parabens Synonym
- NSC 13164 Synonym
- NSC 8475 Synonym
- Mekkins B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butylparaben | CAS Common Chemistry |
| Boiling Point | 309 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFOHBWFCKVYLES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | Butylparaben | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.349100000000001 | RDKit |
| 2.3491 | RDKit | |
| Molar Refractivity | 53.297300000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
