2,2,4-Trimethyl-1,3-pentanediol diisobutyrate - ≥98.5% , CAS No.6846-50-0

CAS: 6846-50-0 Cat. No.: T101261 Molecular Weight: 286.41 EC Number: 229-934-9 PubChem CID: 23284

GRADE & PURITY ≥98.5%

Synonyms

E82998 | 2,2,4-TRIMETHYLPENTANE-1,3-DIOL DIISOBUTYRATE | 3-(Isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl 2-methylpropanoate # | NCGC00260003-01 | (R)-?-(p-methylphenyl)alanine | 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, >=98.5% | 4KZA479DWQ | DTXSID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

E82998 | 2, 2, 4-TRIMETHYLPENTANE-1, 3-DIOL DIISOBUTYRATE | 3-(Isobutyryloxy)-1-isopropyl-2, 2-dimethylpropyl 2-methylpropanoate # | NCGC00260003-01 | (R)-?-(p-methylphenyl)alanine | 2, 2, 4-Trimethyl-1, 3-pentanediol diisobutyrate, >=98.5% | 4KZA479DWQ | DTXSID

Specifications & Purity

≥98.5%

Storage

Room temperature

Shipped In

Normal

Purity

≥98.5%

Names and Identifiers

• Pubchem Sid: 488182813
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182813
• Canonical Smiles: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
• IUPAC Name: [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
• InChIKey: OMVSWZDEEGIJJI-UHFFFAOYSA-N
• INCHI: 1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
• Isomeric SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
• WGK Germany: 1
• RTECS: SA1420000
• PubChem CID: 23284
• Molecular Weight: 286.41
• Reaxy-Rn: 1878083

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.42 g/l 20 °C
• Refractive Index: 1.434
• Flash Point(°F): 276.8 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 280°C
• Melt Point(°C): -70°C
• Molecular Weight: 286.410 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 286.214 Da
• Monoisotopic Mass: 286.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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

References

1. Huanhuan Chen, Liping Chen, Wenqian Wu, Zichao Guo, Xiaoqiao Zhao, Wanghua Chen.  (2021)  Adiabatic kinetics calculations considering pressure data.  PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,      [PMID:] [10.1016/j.psep.2021.11.036]