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Deuterated Thf
CAS: 1693-74-9 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1693-74-9
Molecular Formula:
C4H8O
Molecular Weight:
80.15581422399997 g/mol
Names and Synonyms:
Deuterated Thf
Common Name
2,2,3,3,4,4,5,5-Octadeuteriooxolane
Synonym
d8-THF
Synonym
Perdeuterotetrahydrofuran
Synonym
THF-d8
Synonym
Tetrahydrofuran-d8
Synonym
Tetrahydro-d4furan-2,3,4,5-d4
Synonym
Furan-d4, tetrahydro-d4-
Synonym
Furan-2,3,4,5-d4, tetrahydro-d4-
Synonym
Identifiers:
SMILES:
[2H]C1([2H])OC([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI:
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2/i1D2,2D2,3D2,4D2
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 |
|---|---|---|
| wikipedia-name | Deuterated THF None | Legacy Database |
| LogP | 0.7968 | RDKit |
| molecular_mass | 80.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Deuterated_THF None | Legacy Database |
| cas-boiling-point | 65.4 °C None | Legacy Database |
| cas-canonical-smile | O1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2/i1D2,2D2,3D2,4D2 None | Legacy Database |
| cas-inchi-key | InChIKey=WYURNTSHIVDZCO-SVYQBANQSA-N None | Legacy Database |
| cas-melting-point | -105.6 °C None | Legacy Database |
| cas-name | THF-d8 None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 80.15581422399997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 80.10772884399998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.052999999999997 | RDKit |