2-Ethylbutyric acid - 10mM in DMSO , CAS No.88-09-5

CAS: 88-09-5 Cat. No.: E426655 Formula: C₆H₁₂O₂ Molecular Weight: 116.16 Beilstein Registry Number: 1098634 EC Number: 201-796-4

GRADE & PURITY 10mM in DMSO

Synonyms

STR03488 | NSC11765 | NSC-11765 | 2-ETHYLBUTYRIC ACID | 2-Ethyl-butyric acid | FT-0624869 | 2-ETHYLBUTYRIC ACID [FCC] | a-Ethylbutyric Acid | NCGC00248269-01 | EINECS 201-796-4 | Kyselina diethyloctova [Czech] | E0070 | NSC8758 | NSC-8758 | STL168031 | Ky

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

2-Ethylbutyric acid is used as the internal standard for determining volatile fatty acids (VFAs) in wastewater from the constructed wetlands. It is used in the determination of both free and fatty acids in milk and milk products by HPLC method with direct derivatisation

Specifications

Synonyms

STR03488 | NSC11765 | NSC-11765 | 2-ETHYLBUTYRIC ACID | 2-Ethyl-butyric acid | FT-0624869 | 2-ETHYLBUTYRIC ACID [FCC] | a-Ethylbutyric Acid | NCGC00248269-01 | EINECS 201-796-4 | Kyselina diethyloctova [Czech] | E0070 | NSC8758 | NSC-8758 | STL168031 | Ky

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528756248

Canonical Smiles

CCC(CC)C(=O)O

IUPAC Name

2-ethylbutanoic acid

InChIKey

OXQGTIUCKGYOAA-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

Isomeric SMILES

CCC(CC)C(=O)O

WGK Germany

1

RTECS

ET1400000

UN Number

2810

Packing Group

III

Molecular Weight

116.16

Beilstein

1098634

Reaxy-Rn

1098634

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 branched fatty acids. These are fatty acids containing a branched chain.
• External Descriptors: Branched fatty acids

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

Associated Targets(Human)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)

Discover Target: GSK3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Freezing Point(°C): -15 °C
• Refractive Index: 1.4133
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 87°C
• Boil Point(°C): 99-101°C
• Melt Point(°C): -16--13°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.600
• 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