Methyl hexanoate - ≥99% , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112313 分子式: C₇H₁₄O₂ 分子量: 130.18 Beilstein Registry Number: 1744683 EC番号: 203-425-1

GRADE & PURITY ≥99%

Synonyms

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Storage

Room temperature

Shipped In

FedEx DG Service

概要

Hydrodeoxygenation of methyl hexanoate on commercial NiMo/γ-Al2O3 and CoMo/γ-Al2O3 hydro treatment catalysts in either oxide or sulphided form has been investigated. The oxidation of methyl hexanoate in a jet-stirred reactor has been studied.

Specifications

同義語

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

仕様と純度

≥99%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥99%

名前と識別子

パブケム・シド

488180580

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488180580

カノニカル・スマイル

CCCCCC(=O)OC

IUPAC Name

methyl hexanoate

InChIKey

NUKZAGXMHTUAFE-UHFFFAOYSA-N

INCHI

1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

異性体SMILES

CCCCCC(=O)OC

WGKドイツ

1

RTECS

MO8401400

UN番号

3272

包装グループ

III

分子量

130.18

Beilstein

1744683

Reaxy-Rn

1744683

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744683&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 methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: Wax monoesters

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: Insoluble in water, soluble in ethanol and ether.
• 屈折率: 1.4054
• 引火点（°F）: 109.4 °F
• 引火点（°C）: 42℃
• 沸点（°C）: 151.2°C
• 融点（°C）: -71 °C
• 分子量: 130.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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