Allyl hexanoate - ≥98% , CAS No.123-68-2

CAS: 123-68-2 Cat. No.: A109767 分子式: C₉H₁₆O₂ 分子量: 156.22 Beilstein Registry Number: 2(4)924 EC番号: 204-642-4

GRADE & PURITY ≥98%

Synonyms

prop-2-en-1-yl hexanoate | ALLYL CAPROATE [INCI] | EINECS 204-642-4 | MFCD00038339 | UNII-3VH84A363D | Allyl hexanoate, >=98%, FCC, FG | 2-Propenyl n-hexanoate | Allyl n-hexanoate | Allyl hexanoate (natural) | Hexanoic Acid Allyl Ester | CHEBI:171771 | Al

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

prop-2-en-1-yl hexanoate | ALLYL CAPROATE [INCI] | EINECS 204-642-4 | MFCD00038339 | UNII-3VH84A363D | Allyl hexanoate, >=98%, FCC, FG | 2-Propenyl n-hexanoate | Allyl n-hexanoate | Allyl hexanoate (natural) | Hexanoic Acid Allyl Ester | CHEBI:171771 | Al

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504753447
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504753447
• カノニカル・スマイル: CCCCCC(=O)OCC=C
• IUPAC Name: prop-2-enyl hexanoate
• InChIKey: RCSBILYQLVXLJG-UHFFFAOYSA-N
• INCHI: 1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
• 異性体SMILES: CCCCCC(=O)OCC=C
• WGKドイツ: 2
• RTECS: MO6125000
• UN番号: 2810
• 分子量: 156.22
• Beilstein: 2(4)924
• Reaxy-Rn: 1761920
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761920&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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: 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

関連ターゲット（非人間）

Acyrthosiphon pisum (40 Activities)

Explore this target

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

Tribolium castaneum (596 Activities)

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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: Insoluble in water; Soluble in Ether,Alcohol
• 屈折率: 1.424
• 引火点（°F）: 150.8 °F
• 引火点（°C）: 66°C
• 沸点（°C）: 75-76°C
• 分子量: 156.220 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 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: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Baorong Chen, Xiaodan Wang, Yumeng Zhang, Wenyuan Zhang, Xiaoyang Pang, Shuwen Zhang, Jing Lu, Jiaping Lv.  (2023)  Determination and Risk Assessment of Flavor Components in Flavored Milk.  Foods,  12  (11): (2151).  [PMID:37297397] [10.3390/foods12112151]

2. Yuanfeng Pan, Futao Wang, Tengyou Wei, Chaolan Zhang, Huining Xiao.  (2016)  Hydrophobic modification of bagasse cellulose fibers with cationic latex: Adsorption kinetics and mechanism.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2016.05.022]

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 123-68-2, the molecular formula is C9H16O2, and the molecular weight is 156.22 g/mol. InChIKey RCSBILYQLVXLJG-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.