Xylitol - analytical standard , CAS No.87-99-0

CAS: 87-99-0 Cat. No.: X100093 Formula: C₅H₁₂O₅ Molecular Weight: 152.15 Beilstein Registry Number: 1720523 EC Number: 201-788-0

GRADE & PURITY Analytical standard

Synonyms

HEBKCHPVOIAQTA-NGQZWQHPSA-N | XYLITOL [WHO-DD] | QSPL 191 | Xylisorb 300 | 4-01-00-02832 (Beilstein Handbook Reference) | XYLITOL [EP IMPURITY] | XYLITOL [II] | Xylitol, >=99% | ADONITOL [MI] | bmse000062 | HY-N0538 | Xylitol, Meso-xylitol, C-Xylidex CR 1

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

HEBKCHPVOIAQTA-NGQZWQHPSA-N | XYLITOL [WHO-DD] | QSPL 191 | Xylisorb 300 | 4-01-00-02832 (Beilstein Handbook Reference) | XYLITOL [EP IMPURITY] | XYLITOL [II] | Xylitol, >=99% | ADONITOL [MI] | bmse000062 | HY-N0538 | Xylitol, Meso-xylitol, C-Xylidex CR 1

Specifications & Purity

analytical standard

Storage

Desiccated,Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

508813698

Canonical Smiles

C(C(C(C(CO)O)O)O)O

IUPAC Name

(2S,4R)-pentane-1,2,3,4,5-pentol

InChIKey

HEBKCHPVOIAQTA-NGQZWQHPSA-N

INCHI

1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

Isomeric SMILES

C([C@H](C([C@H](CO)O)O)O)O

WGK Germany

2

RTECS

ZF0800000

Molecular Weight

152.15

Beilstein

1720523

Reaxy-Rn

1902256

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1902256&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): 93-94.5°C
• Molecular Weight: 152.150 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 152.068 Da
• Monoisotopic Mass: 152.068 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 76.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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