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2,2,4,4-Tetramethyl-1,3-Cyclobutanediol
CAS: 3010-96-6 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3010-96-6
Molecular Formula:
C8H16O2
Molecular Weight:
144.214 g/mol
Names and Synonyms:
2,2,4,4-Tetramethyl-1,3-Cyclobutanediol
1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-
2,2,4,4-Tetramethyl-1,3-cyclobutanediol
Tetramethyl-1,3-cyclobutanediol
NSC 46473
2,4-Dihydroxy-1,1,3,3-tetramethylcyclobutane
1,3-Dihydroxy-2,2,4,4-tetramethylcyclobutane
2,2,4,4-Tetramethyl-1,3-cyclobutandiol
Identifiers:
SMILES:
CC1(C)C(O)C(C)(C)C1O
InChI:
InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
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 | 144.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,2,4,4-Tetramethyl-1,3-cyclobutanediol None | Legacy Database |
| cas-canonical-smile | OC1C(C)(C)C(O)C1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FQXGHZNSUOHCLO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129-137 °C None | Legacy Database |
| cas-name | Tetramethyl-1,3-cyclobutanediol None | Legacy Database |
| wikipedia-name | 2,2,4,4-Tetramethyl-1,3-cyclobutanediol None | Legacy Database |
| LogP | 0.7742 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.5756 | RDKit |
