2-Ethylhexyl Phosphate (Mono- and Di- Ester mixture) - Acid value(KOH mg/g):286~326 , CAS No.12645-31-7

CAS: 12645-31-7 Cat. No.: E302314 Formula: C₈H₁₈O · (H₃PO₄)x Numero EC: 235-741-0

GRADE & PURITY Acid value(KOH mg/g):286~326

Synonyms

(2-Ethylhexyl)orthophosphate | 2-Ethylhexyl acid phosphate | 2-ethylhexyl phosphoric acid | 2-ethyl hexyl phosphate | DTXSID8035184 | Phosphoric acid,mono(2-ethylhexyl) ester | DSSTox_CID_7740 | HSDB 2594 | 1-Hexanol, 2-ethyl-, dihydrogen phosphate | mono

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinonimi

(2-Ethylhexyl)orthophosphate | 2-Ethylhexyl acid phosphate | 2-ethylhexyl phosphoric acid | 2-ethyl hexyl phosphate | DTXSID8035184 | Phosphoric acid,mono(2-ethylhexyl) ester | DSSTox_CID_7740 | HSDB 2594 | 1-Hexanol, 2-ethyl-, dihydrogen phosphate | mono

Specifiche e purezza

Acid value(KOH mg/g):286~326

Condizioni di conservazione di stoccaggio

Room temperature,Desiccated

Spedito in

Normal

Nomi e identificatori

• Pubchem Sid: 504752516
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752516
• Sorrisi canonici: CCCCC(CC)COP(=O)(O)O
• IUPAC Name: 2-ethylhexyl dihydrogen phosphate
• InChIKey: LJKDOMVGKKPJBH-UHFFFAOYSA-N
• INCHI: 1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
• Isomeri SMILES: CCCCC(CC)COP(=O)(O)O
• Reaxy-Rn: 1908502
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1908502&ln=

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 Monoalkyl 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: Monoalkyl phosphates
• Alternative Parents: Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monoalkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
• 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

• Solubilità: Soluble in Ethanol,Toluene
• Indice di rifrazione: 1.44
• Punto di infiammabilità (°C): flash point >100 °C
• Punto di ebollizione (°C): >180 °C/1013 hPa (decomposes)
• Peso molecolare: 210.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 210.102 Da
• Monoisotopic Mass: 210.102 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 166.000
• 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

Riferimenti

1. Hongtao Liu, Xueli Wang, Wenjie Zhang, Jiawei Wen, Junlian Wang, Jianzhong Ye, Youbei Zhan, Guoyong Huang, Shengming Xu.  (2025)  Acid-free process for selective and efficient recovery of molybdenum from spent hydrodesulfurization catalysts.  JOURNAL OF ENVIRONMENTAL MANAGEMENT,      [PMID:40121983] [10.1016/j.jenvman.2025.125029]

Domande frequenti

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 12645-31-7, the molecular formula is C8H18O · (H3PO4)x. InChIKey LJKDOMVGKKPJBH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.