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Molecule
Benzyl Isobutyrate
CAS: 103-28-6 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-28-6
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
103-28-6
SMILES
CC(C)C(=O)OCc1ccccc1
InChI Key
UIKJRDSCEYGECG-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Names and Synonyms
- Benzyl Isobutyrate Synonym
- Propanoic acid, 2-methyl-, phenylmethyl ester Synonym
- Isobutyric acid, benzyl ester Synonym
- Benzyl isobutyrate Synonym
- Benzyl 2-methylpropionate Synonym
- Benzyl isobutanoate Synonym
- Phenylmethyl 2-methylpropanoate Synonym
- NSC 406201 Synonym
- NSC 46112 Synonym
- Benzyl 2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIKJRDSCEYGECG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3858000000000006 | RDKit |
| 2.3858 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.076000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
