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Molecule
Ethyl Cyclobutanecarboxylate
CAS: 14924-53-9 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14924-53-9
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
14924-53-9
SMILES
CCOC(=O)C1CCC1
InChI Key
SMVBADCAMQOTOV-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3
Names and Synonyms
- Ethyl Cyclobutanecarboxylate Common Name
- Cyclobutanecarboxylic acid, ethyl ester Synonym
- Ethyl cyclobutanecarboxylate Synonym
- NSC 125691 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9549 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMVBADCAMQOTOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl cyclobutanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3496000000000001 | RDKit |
| 1.3496 | RDKit | |
| Molar Refractivity | 33.97399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 128.17 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
