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Molecule
Cyclopropanecarboxylic Acid
CAS: 1759-53-1 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1759-53-1
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
1759-53-1
SMILES
O=C(O)C1CC1
InChI Key
YMGUBTXCNDTFJI-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
Names and Synonyms
- Cyclopropanecarboxylic Acid Synonym
- Cyclopropanecarboxylic acid Synonym
- Cyclopropionic acid Synonym
- Cyclopropylcarboxylic acid Synonym
- Carboxycyclopropane Synonym
- NSC 1112 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.09000000000002 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9154 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.5 °C | CAS Common Chemistry |
| Name | Cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.48100000000000004 | RDKit |
| 0.481 | RDKit | |
| Molar Refractivity | 20.359799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 86.09 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
