2,5-anhydro-D-mannitol

HCID 73544

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Basic information

CAS: 41107-82-8
Standard SMILES: OC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MCHWWJLLPNDHGL-KVTDHHQDSA-N
Molecular formula: C6H12O5
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.06847348

Names & identifiers

Preferred name: 2,5-anhydro-D-mannitol
IUPAC: (2R,3S,4S,5R)-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-Anhydro-D-mannitol41107-82-8D-Mannitol, 2,5-anhydro-2,5-AnhydromannitolW5DLZ1WC4BNSC-129241RefChem:82689GlyTouCan:G68961XX2,5-anhydromannitol, (D)-G68961XX255-221-7(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol

Show more names

Sparsentan Impurity 512,5-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

(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)tetrahydrofuran-3,4-diolMFCD00012443A1IVPNSC1292412,5-bis(hydroxymethyl)oxolane-3,4-diolEINECS 255-221-7NSC 129241UNII-W5DLZ1WC4B

Database identifiers

CAS: 41107-82-8
PubChem CID: 73544
UNII: W5DLZ1WC4B
EC Number: 255-221-7
Nikkaji: J294.832J

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 90.2 Å²
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
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P302+P352-P304+P340
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2940000080 · 2940000080

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

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