2-Ethylhexanoic acid - Standard for GC, ≥99.5%(GC) , CAS No.149-57-5

CAS: 149-57-5 Cat. No.: E103541 分子式: C₈H₁₆O₂ 分子量: 144.21 Beilstein Registry Number: 1750468 EC番号: 205-743-6

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

2 ETHYL HEXANOIC ACID | EN300-20410 | NCGC00258957-01 | 2-Ethyl-1-hexanoic acid | BRN 1750468 | Hexanoic acid, 2-ethyl-, (-)- | HMS2267F21 | alpha-ethyl caproic acid | Tox21_300108 | Ethyl hexanoic acid | Ethylhexanoic acid | F0001-0703 | Kyselina heptan-

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2 ETHYL HEXANOIC ACID | EN300-20410 | NCGC00258957-01 | 2-Ethyl-1-hexanoic acid | BRN 1750468 | Hexanoic acid, 2-ethyl-, (-)- | HMS2267F21 | alpha-ethyl caproic acid | Tox21_300108 | Ethyl hexanoic acid | Ethylhexanoic acid | F0001-0703 | Kyselina heptan-

仕様と純度

Standard for GC, ≥99.5%(GC)

保管条件

Room temperature

入荷

Normal

等級

Standard for GC

純度

≥99.5%(GC)

名前と識別子

パブケム・シド

508808014

カノニカル・スマイル

CCCCC(CC)C(=O)O

IUPAC Name

2-ethylhexanoic acid

InChIKey

OBETXYAYXDNJHR-UHFFFAOYSA-N

INCHI

1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

異性体SMILES

CCCCC(CC)C(=O)O

WGKドイツ

1

RTECS

MO7700000

代替CAS番号

25103-52-0

分子量

144.21

Beilstein

1750468

Reaxy-Rn

1721433

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721433&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - 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
• 説明: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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

関連ターゲット（人間）

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Slc22a20 Solute carrier family 22 member 20 (86 Activities)

Discover Target: Slc22a20

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in water and alcohol, soluble in ether and hot water.
• 感度: Moisture sensitive.
• 屈折率: 1.424-1.426
• 引火点（°F）: 237.2 °F
• 引火点（°C）: 114℃
• 沸点（°C）: 228°C
• 融点（°C）: -59°C
• 分子量: 144.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.400
• 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