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Molecule
Benzyl Acetoacetate
CAS: 5396-89-4 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5396-89-4
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
5396-89-4
SMILES
CC(=O)CC(=O)OCc1ccccc1
InChI Key
WOFAGNLBCJWEOE-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Names and Synonyms
- Benzyl Acetoacetate Synonym
- Butanoic acid, 3-oxo-, phenylmethyl ester Synonym
- Acetoacetic acid, benzyl ester Synonym
- Benzyl acetoacetate Synonym
- Benzyl acetylacetate Synonym
- Benzyl 3-oxobutanoate Synonym
- Phenylmethyl 3-oxobutanoate Synonym
- 3-Oxobutanoic acid phenylmethyl ester Synonym
- NSC 4391 Synonym
- 3-Oxobutanoic acid benzyl ester Synonym
- Benzyl 3-oxobutyrate Synonym
- 3-Oxobutyric acid benzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOFAGNLBCJWEOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.214 g/mol | RDKit | |
| Name | Benzyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.7089 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 51.53600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
| Boiling Point | 97 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
