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Molecule
3-Methylenecyclobutanecarboxylic Acid
CAS: 15760-36-8 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15760-36-8
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
15760-36-8
SMILES
C=C1CC(C(=O)O)C1
InChI Key
NNKLICLIBKMDOY-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8)
Names and Synonyms
- 3-Methylenecyclobutanecarboxylic Acid Synonym
- Cyclobutanecarboxylic acid, 3-methylene- Synonym
- 3-Methylenecyclobutanecarboxylic acid Synonym
- 3-Methylenecyclobutylcarboxylic acid Synonym
- 3-Methylidenecyclobutanecarboxylic acid Synonym
- 3-(Methylene)cyclobutane-1-carboxylic acid Synonym
- 3-Methylidenecyclobutane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(=C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NNKLICLIBKMDOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylenecyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.0372 | RDKit |
| 1.1 | chempirical lib | |
| Molar Refractivity | 29.49979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 102.5-103 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
