Dipropyl Sulfate [Alkylating Agent] - ≥90%(GC) , CAS No.598-05-0

CAS: 598-05-0 Cat. No.: D154806 Molecular Weight: 182.23 EC Number: 628-985-8

GRADE & PURITY ≥90%(GC)

Synonyms

Dipropyl sulphate | AKOS028108566 | dipropyl sulfuric acid | Sulphuric acid dipropyl ester | InChI=1/C6H14O4S/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3 | Sulfuric acid, dipropyl ester | Boc-(S)-3-Amino-3-(3-bromo-phenyl)-propionicacid | di-n-propylsulfuric ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Dipropyl sulphate | AKOS028108566 | dipropyl sulfuric acid | Sulphuric acid dipropyl ester | InChI=1/C6H14O4S/c1-3-5-9-11(7, 8)10-6-4-2/h3-6H2, 1-2H3 | Sulfuric acid, dipropyl ester | Boc-(S)-3-Amino-3-(3-bromo-phenyl)-propionicacid | di-n-propylsulfuric ac

Specifications & Purity

≥90%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488184194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184194
• Canonical Smiles: CCCOS(=O)(=O)OCCC
• IUPAC Name: dipropyl sulfate
• InChIKey: JYCKNDWZDXGNBW-UHFFFAOYSA-N
• INCHI: 1S/C6H14O4S/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3
• Isomeric SMILES: CCCOS(=O)(=O)OCCC
• Molecular Weight: 182.23
• Reaxy-Rn: 1705816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1705816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid diesters
• Alternative Parents: Alkyl sulfates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfuric acid diester - Alkyl sulfate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl 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

• Refractive Index: 1.41
• Flash Point(°C): 105 °C
• Boil Point(°C): 115°C/16mmHg(lit.)
• Molecular Weight: 182.240 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 182.061 Da
• Monoisotopic Mass: 182.061 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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