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Isobutylparaben
CAS: 4247-02-3 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4247-02-3
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Isobutylparaben
Benzoic acid, 4-hydroxy-, 2-methylpropyl ester
Benzoic acid, p-hydroxy-, isobutyl ester
Isobutyl p-hydroxybenzoate
Isobutyl 4-hydroxybenzoate
2-Methylpropyl p-hydroxybenzoate
Isobutylparaben
iso-Butyl p-hydroxybenzoate
p-Hydroxybenzoic acid isobutyl ester
2-Methylpropyl 4-hydroxybenzoate
Identifiers:
SMILES:
CC(C)COC(=O)c1ccc(O)cc1
InChI:
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3
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 | |
| Canonical SMILES | O=C(OCC(C)C)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPJVKCRENWUEJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutylparaben | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.205 | RDKit |
| Molar Refractivity | 53.227300000000035 | RDKit |
