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Molecule
Cyclopropanecarboxylic Acid, 1-Methyl-, Ethyl Ester
CAS: 71441-76-4 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71441-76-4
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
71441-76-4
SMILES
CCOC(=O)C1(C)CC1
InChI Key
IZPYNZLFBUQGCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3
Names and Synonyms
- Cyclopropanecarboxylic Acid, 1-Methyl-, Ethyl Ester Synonym
- Cyclopropanecarboxylic acid, 1-methyl-, ethyl ester Synonym
- Ethyl 1-methylcyclopropanecarboxylate Synonym
- 1-Methylcyclopropanecarboxylic acid ethyl ester 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 | |
| Boiling Point | 136-138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZPYNZLFBUQGCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopropanecarboxylic acid, 1-methyl-, ethyl ester | 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
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
