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Cyclopropanecarboxylic Acid, 1-Methyl-, Ethyl Ester
CAS: 71441-76-4 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71441-76-4
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
Cyclopropanecarboxylic Acid, 1-Methyl-, Ethyl Ester
Cyclopropanecarboxylic acid, 1-methyl-, ethyl ester
Ethyl 1-methylcyclopropanecarboxylate
1-Methylcyclopropanecarboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C1(C)CC1
InChI:
InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.17 g/mol | Legacy Database |
| cas-boiling-point | 136-138 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C1(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IZPYNZLFBUQGCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclopropanecarboxylic acid, 1-methyl-, ethyl ester None | Legacy Database |
| LogP | 1.3496000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.97399999999999 | RDKit |
