Isobutyl isobutyrate - ≥98% , CAS No.97-85-8

CAS: 97-85-8 Cat. No.: I105925 Molecular Weight: 144.21 Beilstein Registry Number: 1701355 EC Number: 202-612-5

GRADE & PURITY ≥98%

Synonyms

2-Methylpropyl 2-methylpropanoate | Isobutyric Acid Isobutyl Ester

Storage

Room temperature,Desiccated,Cool

Shipped In

FedEx DG Service

Overview

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

Specifications

Synonyms

2-Methylpropyl 2-methylpropanoate | Isobutyric Acid Isobutyl Ester

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated, Cool

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180390
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)COC(=O)C(C)C
• WGK Germany: 2
• RTECS: NQ5250000
• UN Number: 2528
• Packing Group: III
• Molecular Weight: 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
    • 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: 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
• 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: 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

Chemical and Physical Properties

• Refractive Index: 1.398
• Flash Point(°F): 104 °F
• Flash Point(°C): 40℃
• Boil Point(°C): 145-152°C
• Melt Point(°C): -81°C
• Molecular Weight: 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

References

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]