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Molecule
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 Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
3010-96-6
SMILES
CC1(C)C(O)C(C)(C)C1O
InChI Key
FQXGHZNSUOHCLO-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
Names and Synonyms
- 2,2,4,4-Tetramethyl-1,3-Cyclobutanediol Synonym
- 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- Synonym
- 2,2,4,4-Tetramethyl-1,3-cyclobutanediol Synonym
- Tetramethyl-1,3-cyclobutanediol Synonym
- NSC 46473 Synonym
- 2,4-Dihydroxy-1,1,3,3-tetramethylcyclobutane Synonym
- 1,3-Dihydroxy-2,2,4,4-tetramethylcyclobutane Synonym
- 2,2,4,4-Tetramethyl-1,3-cyclobutandiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,4,4-Tetramethyl-1,3-cyclobutanediol | CAS Common Chemistry |
| Canonical SMILES | OC1C(C)(C)C(O)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQXGHZNSUOHCLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-137 °C | CAS Common Chemistry |
| Name | Tetramethyl-1,3-cyclobutanediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.7742 | RDKit |
| Molar Refractivity | 39.5756 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 144.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
