Allitol - 10mM in DMSO , CAS No.488-44-8

CAS: 488-44-8 Cat. No.: A424230 Molecular Weight: 182.17 Beilstein Registry Number: 1(4)2839

GRADE & PURITY 10mM in DMSO

Synonyms

B3F996O6JU | s9347 | ALLIT | (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol;Dulcitol | CCG-266440 | L-Allitol | Allodulcit | X9X | DTXSID60197607 | Allitol, >=98% | Allodulcitol | WURCS=2.0/1,1,0/[h2222h]/1/ | Allitol | A832929 | CHEBI:181263 | UNII-B3F996O6JU |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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.

Specifications

Synonyms

B3F996O6JU | s9347 | ALLIT | (2R, 3R, 4S, 5S)-hexane-1, 2, 3, 4, 5, 6-hexol;Dulcitol | CCG-266440 | L-Allitol | Allodulcit | X9X | DTXSID60197607 | Allitol, >=98% | Allodulcitol | WURCS=2.0/1, 1, 0/[h2222h]/1/ | Allitol | A832929 | CHEBI:181263 | UNII-B3F996O6JU |

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C(C(C(C(C(CO)O)O)O)O)O
• IUPAC Name: (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol
• InChIKey: FBPFZTCFMRRESA-FBXFSONDSA-N
• INCHI: 1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
• Isomeric SMILES: C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O
• WGK Germany: 3
• RTECS: BA1840000
• Molecular Weight: 182.17
• Beilstein: 1(4)2839
• Reaxy-Rn: 8496933
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8496933&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar alcohols
• Alternative Parents: Monosaccharides Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sugar alcohol - Monosaccharide - Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 152 °C
• Molecular Weight: 182.170 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 182.079 Da
• Monoisotopic Mass: 182.079 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Lei Wang, Kecai Chen, Peng Zheng, Xiang Huo, Fei Liao, Liping Zhu, Meirong Hu, Yong Tao.  (2022)  Enhanced production of D-psicose from D-fructose by a redox-driven multi-enzyme cascade system.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:36481542] [10.1016/j.enzmictec.2022.110172]

2. Xue-Feng Shao, Chao Wang, Yong-Jian Yang, Biao Feng, Zi-Qin Zhu, Wu-Jun Wang, Yi Zeng, Li-Wu Fan.  (2018)  Screening of sugar alcohols and their binary eutectic mixtures as phase change materials for low-to-medium temperature latent heat storage. (Ⅰ): Non-isothermal melting and crystallization behaviors.  ENERGY,      [PMID:] [10.1016/j.energy.2018.07.081]