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Molecule
Methyl Cyclopropanecarboxylate
CAS: 2868-37-3 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2868-37-3
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
2868-37-3
SMILES
COC(=O)C1CC1
InChI Key
PKAHQJNJPDVTDP-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
Names and Synonyms
- Methyl Cyclopropanecarboxylate Common Name
- Cyclopropanecarboxylic acid, methyl ester Synonym
- Methyl cyclopropanecarboxylate Synonym
- Methyl cyclopropylcarboxylate Synonym
- Cyclopropanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Boiling Point | 114.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKAHQJNJPDVTDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl cyclopropanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5693999999999999 | RDKit |
| 0.5694 | RDKit | |
| Molar Refractivity | 24.739999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
