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Molecule
Allyl Acetoacetate
CAS: 1118-84-9 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-84-9
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
1118-84-9
SMILES
C=CCOC(=O)CC(C)=O
InChI Key
AXLMPTNTPOWPLT-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3
Names and Synonyms
- Allyl Acetoacetate Common Name
- Butanoic acid, 3-oxo-, 2-propen-1-yl ester Synonym
- Acetoacetic acid, allyl ester Synonym
- Butanoic acid, 3-oxo-, 2-propenyl ester Synonym
- Allyl acetoacetate Synonym
- Allyl acetylacetate Synonym
- Allyl 3-oxobutanoate Synonym
- NSC 24280 Synonym
- 3-Oxo-butyric acid allyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.154 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0366 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXLMPTNTPOWPLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Allyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.6947000000000001 | RDKit |
| 0.6947 | RDKit | |
| Molar Refractivity | 36.454 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 142.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.15 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O3.
