Ethyl hexanoate - CP, ≥98% , CAS No.123-66-0

CAS: 123-66-0 Cat. No.: E103498 分子式: C₈H₁₆O₂ 分子量: 144.21 Beilstein Registry Number: 1701293 EC番号: 204-640-3

GRADE & PURITY CP, ≥98%

Synonyms

ETHYL CAPROATE [MI] | Ethyl n-hexanoat | n-Caproic acid ethyl ester | Caproic acid ethyl ester, Ethyl caproate | FEMA No. 2439 | UNII-FLO6YR1SHT | Ethyl hexanoate, >=98%, FCC, FG | Hexanoic acid, ethyl ester | Ethyl hexanoate, natural, >=98%, FCC, FG | To

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

ETHYL CAPROATE [MI] | Ethyl n-hexanoat | n-Caproic acid ethyl ester | Caproic acid ethyl ester, Ethyl caproate | FEMA No. 2439 | UNII-FLO6YR1SHT | Ethyl hexanoate, >=98%, FCC, FG | Hexanoic acid, ethyl ester | Ethyl hexanoate, natural, >=98%, FCC, FG | To

仕様と純度

CP, ≥98%

保管条件

Room temperature

入荷

FedEx DG Service

等級

CP

純度

≥98%

名前と識別子

パブケム・シド

528771604

カノニカル・スマイル

CCCCCC(=O)OCC

IUPAC Name

ethyl hexanoate

InChIKey

SHZIWNPUGXLXDT-UHFFFAOYSA-N

INCHI

1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

異性体SMILES

CCCCCC(=O)OCC

WGKドイツ

1

RTECS

MO7735000

UN番号

3272

包装グループ

III

分子量

144.21

Beilstein

1701293

Reaxy-Rn

1701293

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701293&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: a small molecule

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

• 屈折率: 1.406-1.409
• 引火点（°C）: 53℃
• 沸点（°C）: 166-167°C
• 融点（°C）: -67.5°C
• 分子量: 144.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.300
• 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