3-シクロヘキサネプロピオン酸 - ≥99% , CAS No.701-97-3

CAS: 701-97-3 Cat. No.: C106974 分子式: C₉H₁₆O₂ 分子量: 156.22 Beilstein Registry Number: 2042799 EC番号: 211-861-9

グレード＆純度 ≥99%

Storage

2-8℃で保存、遮光、アルゴン充填

Shipped In

濡れた氷

概要

3-シクロヘキサンエプロピオン酸を使用することができる：
- 2-[(1,2,4-トリアゾール-3-イル)チオ]アセトアミド誘導体の合成における出発物質として、in vitroパラオキソナーゼ-1(PON1)研究用。
- シクロヘキサンプロパンニトリルのような化学中間体を合成するために
シクロヘキサンプロパンアミド、シクロヘキサンプロパノール、1-オキサスピロデカン-2-オンなどの化学中間体を合成する。

仕様

仕様と純度

≥99%

生化学的・生理学的メカニズム

3-シクロヘキサンエプロピオン酸は、ラットにおいて膜を透過することによりクロモリンの経口投与を促進する。

保管条件

2-8℃で保存、遮光、アルゴン充填

入荷

濡れた氷

純度

≥99%

名前と識別子

パブケム・シド

488184389

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184389

カノニカル・スマイル

C1CCC(CC1)CCC(=O)O

IUPAC Name

3-cyclohexylpropanoic acid

InChIKey

HJZLEGIHUQOJBA-UHFFFAOYSA-N

INCHI

1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)

異性体SMILES

C1CCC(CC1)CCC(=O)O

WGKドイツ

3

分子量

156.22

Beilstein

2042799

Reaxy-Rn

2042799

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042799&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: Carbocyclic fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring .
• External Descriptors: Not available

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

化学的性質と物理的性質

• 溶解度: Soluble in water 10g/ L.
• 感度: Light & air sensitive.
• 融点（°C）: 16 °C
• 屈折率: 1.464
• 引火点（°F）: 266℉
• 引火点（°C）: 130℃
• 沸点（°C）: 275.7°C
• 融点（°C）: 14-17°C
• 分子量: 156.220 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 701-97-3, the molecular formula is C9H16O2, and the molecular weight is 156.22 g/mol. InChIKey HJZLEGIHUQOJBA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.