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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 Mass:
132.16 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+
Key Properties
Boiling Point
134 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
130.5 °C @ Solvent: Benzene, Diethyl ether
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Boiling Point | 134 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=YCZZQSFWHFBKMU-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 130.5 °C @ Solvent: Benzene, Diethyl ether | CAS Common Chemistry |
| Name | cis-2,5-Bis(hydroxymethyl)tetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.4814000000000002 | RDKit |
| Molar Refractivity | 32.06659999999999 | RDKit |
