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3-Methylenecyclobutanecarboxylic Acid
CAS: 15760-36-8 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15760-36-8
Molecular Formula:
C6H8O2
Molecular Weight:
112.12799999999999 g/mol
Names and Synonyms:
3-Methylenecyclobutanecarboxylic Acid
Cyclobutanecarboxylic acid, 3-methylene-
3-Methylenecyclobutanecarboxylic acid
3-Methylenecyclobutylcarboxylic acid
3-Methylidenecyclobutanecarboxylic acid
3-(Methylene)cyclobutane-1-carboxylic acid
3-Methylidenecyclobutane-1-carboxylic acid
Identifiers:
SMILES:
C=C1CC(C(=O)O)C1
InChI:
InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 112.13 g/mol | Legacy Database |
| cas-boiling-point | 102.5-103 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CC(=C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NNKLICLIBKMDOY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methylenecyclobutanecarboxylic acid None | Legacy Database |
| LogP | 1.0372 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.49979999999999 | RDKit |
