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2,2,5,5-Tetramethyltetrahydrofuran
CAS: 15045-43-9 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15045-43-9
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
2,2,5,5-Tetramethyltetrahydrofuran
Furan, tetrahydro-2,2,5,5-tetramethyl-
Tetrahydro-2,2,5,5-tetramethylfuran
2,2,5,5-Tetramethyltetrahydrofuran
2,2,5,5-Tetramethyloxolane
Identifiers:
SMILES:
CC1(C)CCC(C)(C)O1
InChI:
InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3
Key Properties
Boiling Point
112 °C
CAS Common Chemistry
Density
0.80 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8013 g/cm3 @ Temp: 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 | RDKit |
