Methyl isovalerate - analytical standard , CAS No.556-24-1

CAS: 556-24-1 Cat. No.: M396956 Formule: C₆H₁₂O₂ Poids moléculaire: 116.16 Beilstein Registry Number: 1699920 Numéro CE: 209-117-3

GRADE & PURITY Analytical standard

Synonyms

Methyl isovalerate, >=98.0% (GC) | METHYL ISOVALERATE [FCC] | METHYL ISOVALERATE [MI] | 3-Methylbutanoic acid methyl ester | 3-methyl-butanoic acid methyl ester | DTXSID5060300 | Methyl 3-methylbutyrate | UN 2400 | AKOS005721109 | AS-40996 | STL146498 | Q

Storage

Room temperature

Shipped In

FedEx DG Service

Vue d’ensemble

General description：

Methyl isovalerate is a flavoring agent, synthesized via esterification of isovaleric acid with methyl alcohol at the boil in concentrated sulfuric acid.

application：

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Methyl isovalerate may be used as an analytical reference standard for the quantification of the analyte in raw rubber materials using gas chromatography coupled with mass spectrometry.

Specifications

Synonymes

Methyl isovalerate, >=98.0% (GC) | METHYL ISOVALERATE [FCC] | METHYL ISOVALERATE [MI] | 3-Methylbutanoic acid methyl ester | 3-methyl-butanoic acid methyl ester | DTXSID5060300 | Methyl 3-methylbutyrate | UN 2400 | AKOS005721109 | AS-40996 | STL146498 | Q

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Étalon d'analyse

Noms et identifiants

Sourires canoniques

CC(C)CC(=O)OC

IUPAC Name

methyl 3-methylbutanoate

InChIKey

OQAGVSWESNCJJT-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

Isomères SMILES

CC(C)CC(=O)OC

WGK Allemagne

3

RTECS

NY1510000

Numéro ONU

2400

Groupe d'emballage

II

Poids moléculaire

116.16

Beilstein

1699920

Reaxy-Rn

1699922

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699922&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
• Description: 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: Not available

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

Propriétés chimiques et physiques

• Indice de réfraction: 1.393
• Point d'éclair (°F): 57.2 °F
• Point d'éclair (°C): 14 °C
• Point d'ébullition (°C): 114-115 °C
• Poids moléculaire: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.600
• 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

Foire aux questions

What does analytical standard mean?

analytical standard is a defined analytical purity tier suitable for quantitative analytical methods. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. analytical standard is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 556-24-1, the molecular formula is C6H12O2, and the molecular weight is 116.16 g/mol. InChIKey OQAGVSWESNCJJT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.