2-(2,2-Diethoxyethyl)-1,3-propanediol - ≥95% , CAS No.55387-85-4

CAS: 55387-85-4 Cat. No.: D155927 Molecular Weight: 192.26

GRADE & PURITY ≥95%

Synonyms

1,3-Propanediol,2-(2,2-diethoxyethyl)- | 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE,5-CHLORO- | 1,3-Propanediol, 2-(2,2-diethoxyethyl)- | 2-(2,2-Diethoxyethyl)-1,3-propanediol | 3-hydroxymethyl-4-hydroxybutanal diethyl acetal | 4,4-Diethoxy-2-hydroxymethylbutanol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-Propanediol, 2-(2, 2-diethoxyethyl)- | 1H-BENZIMIDAZOLE-2-CARBOXALDEHYDE, 5-CHLORO- | 1, 3-Propanediol, 2-(2, 2-diethoxyethyl)- | 2-(2, 2-Diethoxyethyl)-1, 3-propanediol | 3-hydroxymethyl-4-hydroxybutanal diethyl acetal | 4, 4-Diethoxy-2-hydroxymethylbutanol

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(CC(CO)CO)OCC
• IUPAC Name: 2-(2,2-diethoxyethyl)propane-1,3-diol
• InChIKey: HKZYWLNVGYRMDG-UHFFFAOYSA-N
• INCHI: 1S/C9H20O4/c1-3-12-9(13-4-2)5-8(6-10)7-11/h8-11H,3-7H2,1-2H3
• Isomeric SMILES: CCOC(CC(CO)CO)OCC
• Molecular Weight: 192.26
• Reaxy-Rn: 1747137
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747137&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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

• Molecular Weight: 192.250 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 192.136 Da
• Monoisotopic Mass: 192.136 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 97.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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