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Ethyl Cyclobutanecarboxylate
CAS: 14924-53-9 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14924-53-9
Molecular Formula:
C7H12O2
Molecular Mass:
128.17 g/mol
Names and Synonyms:
Ethyl Cyclobutanecarboxylate
Cyclobutanecarboxylic acid, ethyl ester
Ethyl cyclobutanecarboxylate
NSC 125691
Identifiers:
SMILES:
CCOC(=O)C1CCC1
InChI:
InChI=1S/C7H12O2/c1-2-9-7(8)6-4-3-5-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
159 °C
CAS Common Chemistry
Density
0.95 g/cm³
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9549 g/cm3 @ Temp: 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 |
| Molar Refractivity | 33.97399999999999 | RDKit |
