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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 Mass:
104.10 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+
Key Properties
Boiling Point
160-165 °C @ Press: 0.17 Torr
CAS Common Chemistry
Melting Point
20 °C
CAS Common Chemistry
Density
1.38 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 | 104.10 g/mol | CAS Common Chemistry |
| 104.10499999999999 g/mol | RDKit | |
| 104.047344116 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 160-165 °C @ Press: 0.17 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1COCC1O | CAS Common Chemistry |
| InChI | InChI=1/C4H8O3/c5-3-1-7-2-4(3)6/h3-6H,1-2H2/t3-,4+ | CAS Common Chemistry |
| InChI Key | InChIKey=SSYDTHANSGMJTP-ZXZARUISNA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Erythritan | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -1.2616 | RDKit |
| Molar Refractivity | 22.832599999999992 | RDKit |
