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Molecule
Trehalose
CAS: 99-20-7 · C12H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-20-7
- Molecular Formula
- C12H22O11
- Molecular Mass
- 342.30 g/mol
Identifiers
CAS Registry Number
99-20-7
SMILES
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
HDTRYLNUVZCQOY-LIZSDCNHSA-N
InChI
InChI=1S/C12H22O11/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/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Names and Synonyms
- Trehalose Common Name
- α-D-Glucopyranoside, α-D-glucopyranosyl Synonym
- Trehalose Synonym
- α-D-Glucopyranosyl α-D-glucopyranoside Synonym
- Ergot sugar Synonym
- Mycose Synonym
- Natural trehalose Synonym
- α,α-Trehalose Synonym
- α-D-Trehalose Synonym
- D-(+)-Trehalose Synonym
- α-Trehalose Synonym
- D-Trehalose Synonym
- α,α′-D-Trehalose Synonym
- Trehaose Synonym
- Treha Synonym
- NSC 2093 Synonym
- O-D-Glucopyranosyl-(1→1)-D-glucopyranoside Synonym
- Trehalose P Synonym
- Thealoz Synonym
- Cabaletta Synonym
- Trehalose 100PH Synonym
- Tremalose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.30 g/mol | CAS Common Chemistry |
| 342.297 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.53 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trehalose | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11/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/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | Trehalose | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 189.52999999999997 Ų | RDKit |
| 189.53 Ų | RDKit | |
| LogP | -5.397199999999993 | RDKit |
| -5.3972 | RDKit | |
| Molar Refractivity | 68.61940000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 342.11621152399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 342.30 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O11.
