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Benzyl Acetoacetate
CAS: 5396-89-4 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5396-89-4
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Benzyl Acetoacetate
Butanoic acid, 3-oxo-, phenylmethyl ester
Acetoacetic acid, benzyl ester
Benzyl acetoacetate
Benzyl acetylacetate
Benzyl 3-oxobutanoate
Phenylmethyl 3-oxobutanoate
3-Oxobutanoic acid phenylmethyl ester
NSC 4391
3-Oxobutanoic acid benzyl ester
Benzyl 3-oxobutyrate
3-Oxobutyric acid benzyl ester
Identifiers:
SMILES:
CC(=O)CC(=O)OCc1ccccc1
InChI:
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Key Properties
Boiling Point
97 °C @ Press: 12 Torr
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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Boiling Point | 97 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| 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 |
| LogP | 1.7089 | RDKit |
| Molar Refractivity | 51.53600000000003 | RDKit |
