2,2,4-Trimethyl-1,3-pentanediol 1-monoisobutyrate - ≥99% , CAS No.25265-77-4

CAS: 25265-77-4 Cat. No.: T103778 Molecular Weight: 216.32 EC Number: 246-771-9 PubChem CID: 6490

GRADE & PURITY ≥99%

Synonyms

3-hydroxy-2,2,4-trimethylpentylisobutyrate | EINECS 201-049-2 | Texanolesteralcohol | Tox21_200148 | 2,2,4-TRIMETHYL-1,3-PENTANEDIOL 1-ISOBUTYRATE | 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropionate | 3-Hydroxy-2,2,4-trimethylpentyl isobutyrate | MFCD001

Storage

Room temperature

Shipped In

Normal

Overview

contains ca. 40% 2,2,4-Trimethyl-1,3-pentanediol 3-Monoisobutyrate

2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate , a volatile organic compound (VOC),is an important component found in paints and printing inks.It is utilized as a coalescing agent to reduce the minimal film forming temperature (MFFT) during latex film preparation.Its detection in polypropylene packed food samples has been reported by coupled capillary gas chromatography-mass spectrometry (HRGC-MS).The performance of various dispersant affecting the dispersion of multi-walled carbon nanotube (MWCNT) in texanol has been studied.
Application
2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate (texanol) may be used in the prepare carbon nanotube (CNT) paste employed in field emission displays (FED).

Specifications

Synonyms

3-hydroxy-2, 2, 4-trimethylpentylisobutyrate | EINECS 201-049-2 | Texanolesteralcohol | Tox21_200148 | 2, 2, 4-TRIMETHYL-1, 3-PENTANEDIOL 1-ISOBUTYRATE | 3-hydroxy-2, 2, 4-trimethylpentyl 2-methylpropionate | 3-Hydroxy-2, 2, 4-trimethylpentyl isobutyrate | MFCD001

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180074
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180074
• Canonical Smiles: CC(C)C(C(C)(C)COC(=O)C(C)C)O
• IUPAC Name: (3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
• InChIKey: DAFHKNAQFPVRKR-UHFFFAOYSA-N
• INCHI: 1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
• Isomeric SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)O
• WGK Germany: 1
• RTECS: UF6000000
• PubChem CID: 6490
• Molecular Weight: 216.32
• Reaxy-Rn: 1774887

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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: 1.441
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 244°
• Melt Point(°C): -50°C
• Molecular Weight: 216.320 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 216.173 Da
• Monoisotopic Mass: 216.173 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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. Jinjia Liu, Min Chen, Weihua Ma, Lifang Zheng, Bing Zhang, Huiting Zhao, Yusuo Jiang.  (2023)  Composition of Strawberry Flower Volatiles and Their Effects on Behavior of Strawberry Pollinators, Bombus terrestris and Apis mellifera.  Agronomy-Basel,  13  (2): (339).  [PMID:] [10.3390/agronomy13020339]

2. Kaiwang Ma, Dahu Yao, Junping Chen, Yang Li, Chonggao Zhao, Gaofeng Liang.  (2017)  Molecular synergistic strategy to fabricate bilirubin medical adsorbent material for hyperbilirubinemia hemoperfusion.  International Journal of Polymeric Materials and Polymeric Biomaterials,      [PMID:] [10.1080/00914037.2017.1376198]