Iso-Butyl-2-Methylbutyrate - ≥98% , CAS No.2445-67-2

CAS: 2445-67-2 Cat. No.: I303177 Molecular Weight: 158.24 EC Number: 219-492-5

GRADE & PURITY ≥98%

Synonyms

Butanoic acid, 2-methyl-, 2-methylpropyl ester | Isobutyl 2-methyIbutyrate | BUTANOIC ACID,2-METHYL-, 2-METHYLPROPYL ESTER | AKOS006242617 | Iso-Butyl-2-Methylbutyrate | ISOBUTYL-2-METHYLBUTYRATE | 2-Methylbutanoic acid 2-methyl propyl ester | Butyric aci

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Butanoic acid, 2-methyl-, 2-methylpropyl ester | Isobutyl 2-methyIbutyrate | BUTANOIC ACID, 2-METHYL-, 2-METHYLPROPYL ESTER | AKOS006242617 | Iso-Butyl-2-Methylbutyrate | ISOBUTYL-2-METHYLBUTYRATE | 2-Methylbutanoic acid 2-methyl propyl ester | Butyric aci

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)C(=O)OCC(C)C
• IUPAC Name: 2-methylpropyl 2-methylbutanoate
• InChIKey: NWZQCEQAPBRMFX-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
• Isomeric SMILES: CCC(C)C(=O)OCC(C)C
• Molecular Weight: 158.24
• Reaxy-Rn: 1702548
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702548&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

• Flash Point(°C): 50.5ºC
• Boil Point(°C): 165.2ºC
• Molecular Weight: 158.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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