1,3-Diacetoxy-2-(acetoxymethoxy)propane - ≥98% , CAS No.86357-13-3

CAS: 86357-13-3 Cat. No.: D304787 Molecular Weight: 248.23

GRADE & PURITY ≥98%

Synonyms

[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate | 2-acetoxymethoxy-1,3-diacetoxypropane | AMY17778 | 1,3-diacetoxy-2-acetoxymethoxypropane | AS-15399 | AC-23926 | acetoxymethyl 1,3-diacetoxy-2-propyl ether | 1,3-diacetoxy-2-propoxymethyl acetate | BCP174

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate | 2-acetoxymethoxy-1, 3-diacetoxypropane | AMY17778 | 1, 3-diacetoxy-2-acetoxymethoxypropane | AS-15399 | AC-23926 | acetoxymethyl 1, 3-diacetoxy-2-propyl ether | 1, 3-diacetoxy-2-propoxymethyl acetate | BCP174

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196299
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196299
• Canonical Smiles: CC(=O)OCC(COC(=O)C)OCOC(=O)C
• IUPAC Name: [3-acetyloxy-2-(acetyloxymethoxy)propyl] acetate
• InChIKey: DUOPMEBLLUYTNT-UHFFFAOYSA-N
• INCHI: 1S/C10H16O7/c1-7(11)14-4-10(5-15-8(2)12)17-6-16-9(3)13/h10H,4-6H2,1-3H3
• Isomeric SMILES: CC(=O)OCC(COC(=O)C)OCOC(=O)C
• Molecular Weight: 248.23
• Reaxy-Rn: 3549200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3549200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Triradylcglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldiacylglycerols
• Alternative Parents: Tricarboxylic acids and derivatives Carboxylic acid esters Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyldiacylglycerol - Tricarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
• 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: 248.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 248.09 Da
• Monoisotopic Mass: 248.09 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• 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