Allitol

HCID 120700CAS 488-44-8

Substructure search Find similar structures

Basic information

Standard SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIKey: FBPFZTCFMRRESA-FBXFSONDSA-N
Molecular formula: C6H14O6
Average molar mass: 182.17 g/mol
Monoisotopic mass: 182.07903817

Overview

Allitol is a hexitol.

Names & identifiers

Preferred name: Allitol
IUPAC: (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol
English name: ALLITOL
Molecular formula: C6H14O6
Molecular weight: 182.17

Names & synonyms

Allitol488-44-8AllodulcitolAllodulcit(2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexolB3F996O6JUDTXSID60197607RefChem:110779GlyTouCan:G00386TYDTXCID80120098G00386TYd-allitol

Show more names

Allitol >Allitol ,98%Allitol (Standard)(2S,3S,4R,5R)-Hexane-1,2,3,4,5,6-hexaolrel-(2R,3R,4S,5S)-Hexane-1,2,3,4,5,6-hexaol

L-AllitolMFCD11519461ALLITAllitol, >=98%UNII-B3F996O6JUSCHEMBL15545455CHEBI:181263(2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexaol

Database identifiers

CAS: 488-44-8
PubChem CID: 120700
DTXSID: DTXSID60197607
ChEBI: CHEBI:181263
UNII: B3F996O6JU
Nikkaji: J12.559H

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 121 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesCrystal structure

Physical DescriptionWhite powder; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 152 °C · 152 °C
Boiling point: 494.9 · 494.9±0.0 °C(Predicted)
Density: 1.596 · 1.596±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.14 · 13.14±0.20(Predicted)
form: powder to crystal
color: White to Almost white
EWG's Food Scores: 1 · 1
FDA UNII: 3 F996O6JU · B3F996O6JU
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
RTECS: 1840000 · BA1840000
HS Code: 29054990 · 29054990

Safety & regulation

Hazard information

Hazards SummaryIntravenous LD50 (rat) = 20.6 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

Safety data

rtecs: BA1840000
hs_code: 29054990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Uses & manufacturing

Uses · 1 item

Allitol, a water retentive rare sugar alcohol, may be used as a monosaccharide laxative. Allitol may be used as a reference compound during separation and analysis of hexitols such as galactitol, iditol, altritols, sorbitol and mannitol. [Sigma-Aldrich]

Applications

UsesAllitol is known to be a useful precursor for the production of various L-hexoses. Allitol can also be produced from D-fructose via NADH-regenerating enzyme reaction systems.