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Molecule
Isobutylparaben
CAS: 4247-02-3 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4247-02-3
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
4247-02-3
SMILES
CC(C)COC(=O)c1ccc(O)cc1
InChI Key
XPJVKCRENWUEJH-UHFFFAOYSA-N
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
Names and Synonyms
- Isobutylparaben Synonym
- Benzoic acid, 4-hydroxy-, 2-methylpropyl ester Synonym
- Benzoic acid, p-hydroxy-, isobutyl ester Synonym
- Isobutyl p-hydroxybenzoate Synonym
- Isobutyl 4-hydroxybenzoate Synonym
- 2-Methylpropyl p-hydroxybenzoate Synonym
- Isobutylparaben Synonym
- iso-Butyl p-hydroxybenzoate Synonym
- p-Hydroxybenzoic acid isobutyl ester Synonym
- 2-Methylpropyl 4-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 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 |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.227300000000035 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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
