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Molecule
Trehalose, Dihydrate
CAS: 6138-23-4 · C12H26O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6138-23-4
- Molecular Formula
- C12H26O13
- Molecular Mass
- 378.33 g/mol
Identifiers
CAS Registry Number
6138-23-4
SMILES
O.O.OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
DPVHGFAJLZWDOC-PVXXTIHASA-N
InChI
InChI=1S/C12H22O11.2H2O/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;;/h3-20H,1-2H2;2*1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;;/m1../s1
Names and Synonyms
- Trehalose, Dihydrate Systematic Name
- α-D-Glucopyranoside, α-D-glucopyranosyl, hydrate (1:2) Synonym
- Trehalose, dihydrate Synonym
- α-D-Glucopyranoside, α-D-glucopyranosyl, dihydrate Synonym
- α-D-Glucopyranosyl α-D-glucopyranoside dihydrate Synonym
- α,α-Trehalose dihydrate Synonym
- D-(+)-Trehalose dihydrate Synonym
- D-Trehalose dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.33 g/mol | CAS Common Chemistry |
| 378.32700000000006 g/mol | RDKit | |
| 378.327 g/mol | RDKit | |
| Boiling Point | 115.3 °C | CAS Common Chemistry |
| Canonical SMILES | O.OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11.2H2O/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;;/h3-20H,1-2H2;2*1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPVHGFAJLZWDOC-PVXXTIHASA-N | CAS Common Chemistry |
| Name | Trehalose, dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 252.52999999999994 Ų | RDKit |
| 252.53 Ų | RDKit | |
| LogP | -7.046599999999991 | RDKit |
| -7.0466 | RDKit | |
| Molar Refractivity | 75.84700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 378.1373408919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 378.33 g/mol. Edit any field — others recompute live.
