tert-Butyl 3-hydroxypropionate - ≥96% , CAS No.59854-11-4

CAS: 59854-11-4 Cat. No.: T334144 Peso molecular: 146.18 Número EC: 843-285-4 PubChem CID: 16218743

GRADE & PURITY ≥96%

Synonyms

AM85306 | F53482 | 3-hydroxy-propionic acid tert-butyl-ester | DTXSID30585017 | NSXCURRVJMPAPA-UHFFFAOYSA-N | tert-butyl 3-hydroxypropanoate | tert-Butyl 3-hydroxypropionate | tert-butyl 3-hydroxy-propionate | 3-Hydroxy-propionic acid tert-butyl ester | t

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AM85306 | F53482 | 3-hydroxy-propionic acid tert-butyl-ester | DTXSID30585017 | NSXCURRVJMPAPA-UHFFFAOYSA-N | tert-butyl 3-hydroxypropanoate | tert-Butyl 3-hydroxypropionate | tert-butyl 3-hydroxy-propionate | 3-Hydroxy-propionic acid tert-butyl ester | t

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488199320
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199320
• Sonrisas canónicas: CC(C)(C)OC(=O)CCO
• IUPAC Name: tert-butyl 3-hydroxypropanoate
• InChIKey: NSXCURRVJMPAPA-UHFFFAOYSA-N
• INCHI: 1S/C7H14O3/c1-7(2,3)10-6(9)4-5-8/h8H,4-5H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)CCO
• PubChem CID: 16218743
• Peso molecular: 146.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.424
• Punto de ebullición (°C): 79-80° C at 11 mmHg
• Peso molecular: 146.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.094 Da
• Monoisotopic Mass: 146.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 113.000
• 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

Referencias

1. Tianyang You, Zhijia Wang, Shiyuan Yang, Jitao Wang, Yuan Ding, Lufei Zheng, Xiude Hua.  (2025)  Optimized Electrofusion for Efficient Generation of Monoclonal Antibodies against Chlorpyrifos and Its Application in Lateral Flow Immunoassay.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41088520] [10.1021/acs.jafc.5c09697]