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2,5-Bis[Hydroxymethyl]Tetrahydrofuran
CAS: 104-80-3 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-80-3
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
2,5-Bis[Hydroxymethyl]Tetrahydrofuran
[5-(Hydroxymethyl)oxolan-2-yl]methanol
2,5-Dihydroxymethyltetrahydrofurane
2,5-Dihydroxymethyltetrahydrofuran
(Tetrahydrofuran-2,5-diyl)dimethanol
NSC 40741
Tetrahydro-2,5-furandimethanol
2,5-Bis[hydroxymethyl]tetrahydrofuran
2,5-Anhydro-3,4-dideoxyhexitol
2,5-Furandimethanol, tetrahydro-
Hexitol, 2,5-anhydro-3,4-dideoxy-
Identifiers:
SMILES:
OCC1CCC(CO)O1
InChI:
InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2
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 |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 265 °C None | Legacy Database |
| cas-canonical-smile | OCC1OC(CO)CC1 None | Legacy Database |
| cas-density | 1.1544 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YCZZQSFWHFBKMU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-50 °C None | Legacy Database |
| cas-name | 2,5-Bis[hydroxymethyl]tetrahydrofuran None | Legacy Database |
| LogP | -0.4814000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.06659999999999 | RDKit |
