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Cis-2,5-Bis(Hydroxymethyl)Tetrahydrofuran
CAS: 2144-40-3 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2144-40-3
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
Cis-2,5-Bis(Hydroxymethyl)Tetrahydrofuran
erythro-Hexitol, 2,5-anhydro-3,4-dideoxy-
2,5-Furandimethanol, tetrahydro-, cis-
2,5-Anhydro-3,4-dideoxy-erythro-hexitol
cis-2,5-Bis(hydroxymethyl)tetrahydrofuran
Identifiers:
SMILES:
OC[C@@H]1CC[C@H](CO)O1
InChI:
InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+
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 | 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4814000000000002 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| cas-boiling-point | 134 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | OCC1OC(CO)CC1 None | Legacy Database |
| cas-inchi | InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+ None | Legacy Database |
| cas-inchi-key | InChIKey=YCZZQSFWHFBKMU-OLQVQODUNA-N None | Legacy Database |
| cas-melting-point | 130.5 °C @ Solvent: Benzene, Diethyl ether None | Legacy Database |
| cas-name | cis-2,5-Bis(hydroxymethyl)tetrahydrofuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.06659999999999 | RDKit |
