Back to Search
Cyclobutanecarboxylic Acid
CAS: 3721-95-7 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3721-95-7
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Cyclobutanecarboxylic Acid
Cyclobutanecarboxylic acid
Cyclobutylcarboxylic acid
Cyclobutane-1-carboxylic acid
NSC 4535
Cyclobutanoic acid
Identifiers:
SMILES:
O=C(O)C1CCC1
InChI:
InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Melting Point
-2 °C
CAS Common Chemistry
Density
1.05 g/cm³
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 |
| 100.11700000000002 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0470 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=TXWOGHSRPAYOML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2 °C | CAS Common Chemistry |
| Name | Cyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.8711 | RDKit |
| Molar Refractivity | 24.97679999999999 | RDKit |
