Methyl propionate - analytical standard , CAS No.554-12-1

CAS: 554-12-1 Cat. No.: M110422 分子式: C₄H₈O₂ 分子量: 88.11 Beilstein Registry Number: 1737628 EC番号: 209-060-4

GRADE & PURITY Analytical standard

Synonyms

METHYL PROPIONATE|Methyl propanoate|554-12-1|Propanoic acid, methyl ester|Methyl propylate|Methylpropionate|Propionic acid, methyl ester|Propionate de methyle|FEMA No. 2742|FEMA Number 2742|Propanoic acid methyl ester|PROPIONIC ACID METHYL ESTER|Methyl Pr

Storage

Room temperature

Shipped In

FedEx DG Service

概要

Methyl propionate is a volatile odorant found in pineapples.

Specifications

同義語

METHYL PROPIONATE | Methyl propanoate | 554-12-1 | Propanoic acid, methyl ester | Methyl propylate | Methylpropionate | Propionic acid, methyl ester | Propionate de methyle | FEMA No. 2742 | FEMA Number 2742 | Propanoic acid methyl ester | PROPIONIC ACID METHYL ESTER | Methyl Pr

仕様と純度

analytical standard

保管条件

Room temperature

入荷

FedEx DG Service

等級

分析用標準物質

名前と識別子

パブケム・シド

528769259

カノニカル・スマイル

CCC(=O)OC

IUPAC Name

methyl propanoate

InChIKey

RJUFJBKOKNCXHH-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

異性体SMILES

CCC(=O)OC

WGKドイツ

1

RTECS

UF5970000

UN番号

1248

包装グループ

II

分子量

88.11

Beilstein

1737628

Reaxy-Rn

1737628

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - 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 esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H 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: Slightly soluble in water, miscible with ethanol and ether.
• 感度: Moisture sensitive.
• 屈折率: 1.377
• 引火点（°F）: 28.4 °F - closed cup
• 引火点（°C）: -2℃
• 沸点（°C）: 78-79°C
• 融点（°C）: -88°C
• 分子量: 88.110 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 49.500
• 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