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2,2,3,3-Tetramethylcyclopropanecarboxylic Acid
CAS: 15641-58-4 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15641-58-4
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
2,2,3,3-Tetramethylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-
2,2,3,3-Tetramethylcyclopropanecarboxylic acid
2,2,3,3-Tetramethylcyclopropane-1-carboxylic acid
2,2,3,3-Tetramethylcyclopropylcarboxylic acid
Identifiers:
SMILES:
CC1(C)C(C(=O)O)C1(C)C
InChI:
InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7532 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1C(C)(C)C1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=SFHVXKNMCGSLAR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 121 °C None | Legacy Database |
| cas-name | 2,2,3,3-Tetramethylcyclopropanecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.6878 | RDKit |
