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2-Methyltetrahydrofuran
CAS: 96-47-9 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-47-9
Molecular Formula:
C5H10O
Molecular Weight:
86.134 g/mol
Names and Synonyms:
2-Methyltetrahydrofuran
Synonym
Furan, tetrahydro-2-methyl-
Synonym
Tetrahydro-2-methylfuran
Synonym
2-Methyltetrahydrofuran
Synonym
Tetrahydrosylvan
Synonym
MTHF
Synonym
(±)-2-Methyltetrahydrofuran
Synonym
NSC 2115
Synonym
Identifiers:
SMILES:
CC1CCCO1
InChI:
InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1853 | RDKit |
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 78 °C None | Legacy Database |
| cas-canonical-smile | O1CCCC1C None | Legacy Database |
| cas-density | 0.9564 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JWUJQDFVADABEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -136 °C None | Legacy Database |
| cas-name | 2-Methyltetrahydrofuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.64799999999999 | RDKit |