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2,2,4-Trimethyl-1,3-pentanediol 1-monoisobutyrate - 99%, high purity , CAS No.25265-77-4
Basic Description
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%
Shipped In
Normal
Product Description
contains ca. 40% 2,2,4-Trimethyl-1,3-pentanediol 3-Monoisobutyrate
Taxonomic Classification
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.
Names and Identifiers
Pubchem Sid
488180074
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488180074
IUPAC Name
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
INCHI
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
InChIKey
DAFHKNAQFPVRKR-UHFFFAOYSA-N
Smiles
CC(C)C(C(C)(C)COC(=O)C(C)C)O
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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).
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,
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2 Citations
F2511210