2,5-Anhydrohexitol
Basic information
- CAS
41107-82-8- Standard SMILES
OCC1OC(CO)C(O)C1O- InChIKey
MCHWWJLLPNDHGL-UHFFFAOYSA-N- Molecular formula
- C6H12O5
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.06847348
Names & identifiers
- Preferred name
- 2,5-Anhydrohexitol
- IUPAC
- 2,5-bis(hydroxymethyl)oxolane-3,4-diol
- English name
- 2,5-Anhydro-D-mannitol
- Molecular formula
- C6H12O5
- Molecular weight
- 164.16
Names & synonyms
2,5-AnhydrohexitolDTXSID60961441RefChem:935333GlyTouCan:G55219XMDTXCID501332710G55219XM2,5-bis(hydroxymethyl)oxolane-3,4-diolNSC129241D-Mannitol,5-anhydro-SCHEMBL4439225MCHWWJLLPNDHGL-UHFFFAOYSA-N2,5-anhydromannitol
Show more names
NSC 1292412,5-ANHYDRO-D-MANNITOLSparsentan Impurity 51D-Mannitol, 2,5-anhydro-2,5-Anhydro-D-mannitol,99%2-Deoxy-β-D-fructofuranose2,5-Anhydro-D-mannitol ,98%2,5-Anhydro-D-mannitol, Min. 98%2,5-Anhydro-D-mannitol USP/EP/BP
Database identifiers
- CAS
41107-82-8- PubChem CID
- 1494
- DTXSID
DTXSID60961441
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Melting point
- 101 · 101-103 °C(lit.)
- alpha
- 56.7 · 56.7 º (c=1, H2O 19 ºC)
- Boiling point
- 211.61 °C · 211.61°C (rough estimate)
- Density
- 1.1738 · 1.1738 (rough estimate)
- refractive index
- 1.423 · 1.4230 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 13.26 · 13.26±0.70(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1
- InChIKey
- MCHWWJLLPNDHGL-KVTDHHQDSA-N
- SMILES
- [C@H]1(O)[C@H](O)[C@@H](CO)O[C@@H]1CO
- FDA UNII
- 5 DLZ1WC4B · W5DLZ1WC4B
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2940000080
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P302+P352-P304+P340
Chemistry & industry
Applications
UsesA carbohydrate metabolism regulator that has been shown to inhibit gluconeogenesis from lactate plus pyruvate and from substrates that enter the gluconeogenic pathway as triose phosphate
Upstream & downstream products
Upstream raw materials
Downstream products
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