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Allyl Acetoacetate
CAS: 1118-84-9 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-84-9
Molecular Formula:
C7H10O3
Molecular Weight:
142.154 g/mol
Names and Synonyms:
Allyl Acetoacetate
3-Oxo-butyric acid allyl ester
NSC 24280
Allyl 3-oxobutanoate
Allyl acetylacetate
Allyl acetoacetate
Butanoic acid, 3-oxo-, 2-propenyl ester
Acetoacetic acid, allyl ester
Butanoic acid, 3-oxo-, 2-propen-1-yl ester
Identifiers:
SMILES:
C=CCOC(=O)CC(C)=O
InChI:
InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6947000000000001 | RDKit |
| molecular_mass | 142.15 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 196 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC=C)CC(=O)C None | Legacy Database |
| cas-density | 1.0366 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AXLMPTNTPOWPLT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -85 °C None | Legacy Database |
| cas-name | Allyl acetoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.454 | RDKit |
