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Methyl Cyclopropanecarboxylate
CAS: 2868-37-3 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2868-37-3
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Methyl Cyclopropanecarboxylate
Cyclopropanecarboxylic acid, methyl ester
Methyl cyclopropanecarboxylate
Methyl cyclopropylcarboxylate
Cyclopropanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1CC1
InChI:
InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
114.9 °C
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 | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| 100.052429496 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 |
| Molar Refractivity | 24.739999999999988 | RDKit |
