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Erythritan
CAS: 4358-64-9 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4358-64-9
Molecular Formula:
C4H8O3
Molecular Weight:
104.10499999999999 g/mol
Names and Synonyms:
Erythritan
3,4-Furandiol, tetrahydro-, (3R,4S)-rel-
Erythritol, 1,4-anhydro-
3,4-Furandiol, tetrahydro-, cis-
rel-(3R,4S)-Tetrahydro-3,4-furandiol
Erythritan
cis-3,4-Dihydroxyoxolane
cis-Tetrahydrofuran-3,4-diol
cis-3,4-Dihydroxytetrahydrofuran
Erythritol-1,4-anhydride
cis-Oxolane-3,4-diol
(3S,4R)-Tetrahydrofuran-3,4-diol
meso-3,4-Dihydroxytetrahydrofuran
(3R,4S)-Tetrahydrofuran-3,4-diol
(3R,4S)-Tetrahydro-3,4-furandiol
Identifiers:
SMILES:
O[C@@H]1COC[C@@H]1O
InChI:
InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4+
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 | 104.10 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| cas-boiling-point | 160-165 °C @ Press: 0.17 Torr None | Legacy Database |
| cas-canonical-smile | OC1COCC1O None | Legacy Database |
| cas-density | 1.38 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4+ None | Legacy Database |
| cas-inchi-key | InChIKey=SSYDTHANSGMJTP-ZXZARUISNA-N None | Legacy Database |
| cas-melting-point | 20 °C None | Legacy Database |
| cas-name | Erythritan None | Legacy Database |
| LogP | -1.2616 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 49.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.832599999999992 | RDKit |
