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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 Mass:
132.16 g/mol
Names and Synonyms:
2,5-Bis[Hydroxymethyl]Tetrahydrofuran
Hexitol, 2,5-anhydro-3,4-dideoxy-
2,5-Furandimethanol, tetrahydro-
2,5-Anhydro-3,4-dideoxyhexitol
2,5-Bis[hydroxymethyl]tetrahydrofuran
Tetrahydro-2,5-furandimethanol
NSC 40741
(Tetrahydrofuran-2,5-diyl)dimethanol
2,5-Dihydroxymethyltetrahydrofuran
2,5-Dihydroxymethyltetrahydrofurane
[5-(Hydroxymethyl)oxolan-2-yl]methanol
Identifiers:
SMILES:
OCC1CCC(CO)O1
InChI:
InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
<-50 °C
CAS Common Chemistry
Density
1.15 g/cm³
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 | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1544 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(CO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCZZQSFWHFBKMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-50 °C | CAS Common Chemistry |
| Name | 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 |
