Methyl butyrate - analytical standard, for environmental analysis, ≥99.5%(GC), used for It was used as reference material in analysing FAME from different fat classes using proton transfer reaction mass spectrometry (PTR-MS). various applications , CAS No

CAS: 623-42-7 Cat. No.: M100040 Formula: C₅H₁₀O₂ Peso molecolare: 102.13 Beilstein Registry Number: 1740743 Numero EC: 210-792-1

GRADE & PURITY Analytical standard, for Environmental analysis, ≥99.5%(GC)

Synonyms

4-Methylumbelliferyl-N-acetyl-beta-D-galactosaminidehydrate | B0763 | CGX598508O | Methyl butyrate (natural) | METHYL N-BUTYRATE [HSDB] | Butyric acid, methyl ester | MFCD00009391 | n-Butyric acid methyl ester | NSC 9380 | Q420701 | WLN: 3VO1 | EINECS 210

Storage

Room temperature

Shipped In

FedEx DG Service

Panoramica

Methyl butyrate is a clear colourless liquid which is slightly soluble in water. It adds flavour and odour to fruits and flowers. It has a characteristic pineapple odour.

Specifications

Sinonimi

4-Methylumbelliferyl-N-acetyl-beta-D-galactosaminidehydrate | B0763 | CGX598508O | Methyl butyrate (natural) | METHYL N-BUTYRATE [HSDB] | Butyric acid, methyl ester | MFCD00009391 | n-Butyric acid methyl ester | NSC 9380 | Q420701 | WLN: 3VO1 | EINECS 210

Specifiche e purezza

analytical standard, for environmental analysis, ≥99.5%(GC)

Applicazione

It was used as reference material in analysing FAME from different fat classes using proton transfer reaction mass spectrometry (PTR-MS).

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Grado

per l'analisi ambientale, Standard analitico

Purezza

≥99.5%(GC)

Nomi e identificatori

Pubchem Sid

528768962

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528768962

Sorrisi canonici

CCCC(=O)OC

IUPAC Name

methyl butanoate

InChIKey

UUIQMZJEGPQKFD-UHFFFAOYSA-N

INCHI

1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3

Isomeri SMILES

CCCC(=O)OC

WGK Germania

2

RTECS

ET5500000

Numero UN

1237

Gruppo di imballaggio

II

Peso molecolare

102.13

Beilstein

1740743

Reaxy-Rn

1740743

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740743&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water, Soluble in ether and alcohol.
• Indice di rifrazione: 1.3879
• Punto di infiammabilità (°F): 57.2 °F
• Punto di infiammabilità (°C): 12℃
• Punto di ebollizione (°C): 102°C
• Punto di fusione (°C): -95°C
• Peso molecolare: 102.130 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 59.100
• 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