Triisobutyl phosphate - ≥98% , CAS No.126-71-6

CAS: 126-71-6 Cat. No.: T302316 Molecular Weight: 266.31 EC Number: 204-798-3 PubChem CID: 31355

GRADE & PURITY ≥98%

Synonyms

Isobutyl phosphate | CHEBI:189140 | AKOS015841700 | C12H27O4P | Tox21_301244 | TRIISOBUTYL PHOSPHATE | tri-isobutyl phosphate | Tri-isobutylphosphate | EINECS 204-798-3 | MFCD00039849 | EC 204-798-3 | BRN 1710574 | NCIOpen2_002692 | Isobutyl phosphate, (C

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Isobutyl phosphate | CHEBI:189140 | AKOS015841700 | C12H27O4P | Tox21_301244 | TRIISOBUTYL PHOSPHATE | tri-isobutyl phosphate | Tri-isobutylphosphate | EINECS 204-798-3 | MFCD00039849 | EC 204-798-3 | BRN 1710574 | NCIOpen2_002692 | Isobutyl phosphate, (C

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)COP(=O)(OCC(C)C)OCC(C)C
• IUPAC Name: tris(2-methylpropyl) phosphate
• InChIKey: HRKAMJBPFPHCSD-UHFFFAOYSA-N
• INCHI: 1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
• Isomeric SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C
• PubChem CID: 31355
• Molecular Weight: 266.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Trialkyl phosphates
• Alternative Parents: Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 266.310 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 266.165 Da
• Monoisotopic Mass: 266.165 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 201.000
• 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

References

1. Deng Dengxian, Wang Junxia, Xu Sijie, Sun Yueying, Shi Guangyu, Wang Huili, Wang Xuedong.  (2023)  The physiological effect of organophosphate flame retardants (OPFRs) on wheat (Triticum aestivum L.) seed germination and seedling growth under the presence of copper.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (27): (70109-70120).  [PMID:37147540] [10.1007/s11356-023-27312-7]

2. Yuanji Gao, Yijun Liu, Xingyu Li, Kaineng Huang.  (2024)  Arc plasma for high-efficiency ionization and scavenging of plasticizers in wrap films.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38262215] [10.1016/j.chroma.2024.464663]

3. Junling He, Yong Tang, Chiliang Lin, Shaoyun Peng, Stig Pedersen-Bjergaard, Frederik André Hansen, Chen Zhou.  (2024)  Electromembrane extraction of multi-class prohibited/restricted veterinary drugs from food samples – Exploring liquid membrane composition.  FOOD CHEMISTRY,      [PMID:39733624] [10.1016/j.foodchem.2024.142680]

4. Li Wang, Jianfeng Zhang, Shixin Meng, Huiyong Wu, Yunze Zhao, Zhen Meng, Lei Feng, Huanting Wang, Yuan Cheng, Liangrong Yang, Huizhou Liu.  (2024)  Recovery of lithium from high Mg2+/Li+ ratio brine using a novel solvent extraction system TOP-FeCl3-MIBK.  DESALINATION,      [PMID:] [10.1016/j.desal.2024.118445]

5. Zhilong Xu, Jing He, Kai Yu, Yun Ju, Jing Zhao, Hong Zhang, Jie Jiang.  (2025)  Intervention of organophosphate esters in phospholipids hypochlorination at the air-water interface.  ENVIRONMENTAL POLLUTION,      [PMID:40294691] [10.1016/j.envpol.2025.126307]