Dibutyl 3-hydroxybutyl phosphate , CAS No.89197-69-3

CAS: 89197-69-3 Cat. No.: D993932 Formula: C₁₂H₂₇O₅P Peso molecolare: 282.31 PubChem CID: 187696

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CCCCOP(=O)(OCCCC)OCCC(C)O
• IUPAC Name: dibutyl 3-hydroxybutyl phosphate
• InChIKey: LJBNHONKIDIOPD-UHFFFAOYSA-N
• INCHI: 1S/C12H27O5P/c1-4-6-9-15-18(14,16-10-7-5-2)17-11-8-12(3)13/h12-13H,4-11H2,1-3H3
• Isomeri SMILES: CCCCOP(=O)(OCCCC)OCCC(C)O
• PubChem CID: 187696
• Peso molecolare: 282.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Trialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Trialkyl phosphates
• Alternative Parents: Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyl phosphate - Secondary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 282.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 282.16 Da
• Monoisotopic Mass: 282.16 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1