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Butylparaben
CAS: 94-26-8 | C11H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
94-26-8
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Butylparaben
Tegosept B
Solbrol B
Benzoic acid, 4-hydroxy-, butyl ester
Benzoic acid, p-hydroxy-, butyl ester
Aseptoform Butyl
Butoben
Butyl chemosept
Butyl p-hydroxybenzoate
Butylparaben
Butyl Tegosept
p-Hydroxybenzoic acid butyl ester
Nipabutyl
Preserval B
n-Butyl p-hydroxybenzoate
Butyl 4-hydroxybenzoate
SPF
4-Hydroxybenzoic acid butyl ester
Butyl parasept
Tegosept Butyl
Butyl Butex
4-(Butoxycarbonyl)phenol
n-Butylparaben
n-Butyl 4-hydroxybenzoate
Mekkings B
Butyl parabens
NSC 13164
NSC 8475
Mekkins B
Identifiers:
SMILES:
CCCCOC(=O)c1ccc(O)cc1
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
Key Properties
Boiling Point
309 °C
CAS Common Chemistry
Melting Point
68-69 °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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.297300000000035 | RDKit |
