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Molecule
Dl-Mannitol
CAS: 87-78-5 · C6H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-78-5
- Molecular Formula
- C6H14O6
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
87-78-5
SMILES
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChI Key
FBPFZTCFMRRESA-KIUGVBIANA-N
InChI
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/s2
Names and Synonyms
- Dl-Mannitol Common Name
- Mannitol Synonym
- NSC 9256 Synonym
- DL-Mannitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.172 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=FBPFZTCFMRRESA-KIUGVBIANA-N | CAS Common Chemistry |
| Name | DL-Mannitol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| 121.38 Ų | RDKit | |
| LogP | -3.5854000000000004 | RDKit |
| -3.5854 | RDKit | |
| Molar Refractivity | 38.198800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O6.
