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Molecule
Ethyl 3-Cyclopropyl-3-Oxopropanoate
CAS: 24922-02-9 · C8H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24922-02-9
- Molecular Formula
- C8H12O3
- Molecular Mass
- 156.18 g/mol
Identifiers
CAS Registry Number
24922-02-9
SMILES
CCOC(=O)CC(=O)C1CC1
InChI Key
LFSVADABIDBSBV-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6H,2-5H2,1H3
Names and Synonyms
- Ethyl 3-Cyclopropyl-3-Oxopropanoate Synonym
- Cyclopropanepropanoic acid, β-oxo-, ethyl ester Synonym
- Cyclopropanepropionic acid, β-oxo-, ethyl ester Synonym
- Carbethoxymethyl cyclopropyl ketone Synonym
- Ethyl 3-cyclopropyl-3-oxopropionate Synonym
- Ethyl β-cyclopropyl-β-ketopropionate Synonym
- Ethyl 3-cyclopropyl-3-oxopropanoate Synonym
- NSC 97121 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999995 g/mol | RDKit | |
| 156.181 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFSVADABIDBSBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-cyclopropyl-3-oxopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.9187000000000001 | RDKit |
| 0.9187 | RDKit | |
| Molar Refractivity | 38.981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 156.078644244 g/mol | RDKit |
| Boiling Point | 99-101 °C @ 11 Torr | CAS Common Chemistry |
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 = 156.18 g/mol. Edit any field — others recompute live.
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