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Molecule
2,2,5,5-Tetramethyltetrahydrofuran
CAS: 15045-43-9 · C8H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15045-43-9
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
15045-43-9
SMILES
CC1(C)CCC(C)(C)O1
InChI Key
BBLDTXFLAHKYFJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
Names and Synonyms
- 2,2,5,5-Tetramethyltetrahydrofuran Systematic Name
- Furan, tetrahydro-2,2,5,5-tetramethyl- Synonym
- Tetrahydro-2,2,5,5-tetramethylfuran Synonym
- 2,2,5,5-Tetramethyltetrahydrofuran Synonym
- 2,2,5,5-Tetramethyloxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8013 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,5,5-Tetramethyltetrahydrofuran | CAS Common Chemistry |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(C)(C)CCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBLDTXFLAHKYFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,5,5-Tetramethyltetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.354 | RDKit |
| Molar Refractivity | 38.477000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 128.22 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
