Isobutirato de isobutilo - ≥98% , CAS No.97-85-8

CAS: 97-85-8 Cat. No.: I105925 Peso molecular: 144.21 Beilstein Registry Number: 1701355 Número EC: 202-612-5

GRADE & PURITY ≥98%

Synonyms

2-metilpropil 2-metilpropanoato | éster isobutílico del ácido isobutírico

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Descripción general

Isobutyl isobutyrate is a long-chain ester widely utilized as a solvent, additive, or raw material.

Specifications

Sinónimos

2-metilpropil 2-metilpropanoato | éster isobutílico del ácido isobutírico

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180390
• Sonrisas canónicas: CC(C)COC(=O)C(C)C
• IUPAC Name: 2-methylpropyl 2-methylpropanoate
• InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
• Isómeros SMILES: CC(C)COC(=O)C(C)C
• WGK Alemania: 2
• RTECS: NQ5250000
• Número ONU: 2528
• Grupo de embalaje: III
• Peso molecular: 144.21
• Beilstein: 1701355
• Reaxy-Rn: 1701355
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701355&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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: Wax monoesters

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: 1.398
• Punto de inflamación (°F): 104 °F
• Punto de inflamación (°C): 40℃
• Punto de ebullición (°C): 145-152°C
• Punto de fusión (°C): -81°C
• Peso molecular: 144.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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. Min Han, Lexuan Zhao, Hongye Cheng, Zhiwen Qi.  (2024)  Enhancing fractionation of terpenoids and terpenes in citrus essential oils by a biphasic extraction system.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2024.120476]

2. Yulin Li, Qian Liu, Ke Wang, Kunchi Xie, Xiangyi Kong, Zhen Song, Zhiwen Qi, Hongye Cheng.  (2025)  Sustainable separation of 1-methoxy-2-propanol and water azeotrope: Mechanistic insights and hybrid process innovation.  AICHE JOURNAL,      [PMID:] [10.1002/aic.70070]