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

CAS: 554-12-1 Cat. No.: M110422 Formula: C₄H₈O₂ Molecular Weight: 88.11 Beilstein Registry Number: 1737628 EC Number: 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

Overview

Methyl propionate is a volatile odorant found in pineapples.

Specifications

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

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528769259

Canonical Smiles

CCC(=O)OC

IUPAC Name

methyl propanoate

InChIKey

RJUFJBKOKNCXHH-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

CCC(=O)OC

WGK Germany

1

RTECS

UF5970000

UN Number

1248

Packing Group

II

Molecular Weight

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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with ethanol and ether.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.377
• Flash Point(°F): 28.4 °F - closed cup
• Flash Point(°C): -2℃
• Boil Point(°C): 78-79°C
• Melt Point(°C): -88°C
• Molecular Weight: 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