Isovaleric acid - ≥99% , CAS No.503-74-2

CAS: 503-74-2 Cat. No.: I108281 分子式: C₅H₁₀O₂ 分子量: 102.13 Beilstein Registry Number: 1098522 EC番号: 207-975-3

GRADE & PURITY ≥99%

Synonyms

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

Storage

Room temperature

Shipped In

Normal

概要

An inhibitor of the synthesis of saturated acids

Specifications

同義語

ISOVALERIC ACID (MART.) | Isobutyl formic acid | 3,4-Diisovaleryl adrenaline | BCP32116 | b-Methylbutyric acid | CAS-503-74-2 | CHEBI:28484 | DELPHINIC-ACID | EN300-19718 | 3-Methylbutyric acid | 3-methyl-butyric acid | 3-Methylbutyric acid: isopropyl-Ace

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

パブケム・シド

508813457

カノニカル・スマイル

CC(C)CC(=O)O

IUPAC Name

3-methylbutanoic acid

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

INCHI

1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

異性体SMILES

CC(C)CC(=O)O

WGKドイツ

1

RTECS

NY1400000

UN番号

UN 3265

包装グループ

II

分子量

102.13

Beilstein

1098522

Reaxy-Rn

1098522

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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（非人間）

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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: Soluble in water (41 mg/ml at 20 °C), ether, chloroform, alcohols, and methanol (partially).
• 感度: Heat sensitive
• 屈折率: 1.399-1.407
• 引火点（°F）: 70℃
• 引火点（°C）: 70℃
• 沸点（°C）: 176°C
• 融点（°C）: -35°C
• 分子量: 102.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 66.500
• 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