Methyl decanoate - Standard for GC, ≥99.5%(GC) , CAS No.110-42-9

CAS: 110-42-9 Cat. No.: M107049 Fórmula: C₁₁H₂₂O₂ Peso molecular: 186.29 Beilstein Registry Number: 1759170 Número EC: 203-766-6

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

BS-14441 | Methyl n-caprate | Methyl caprinate | METHYL DECANOATE | Methyl decanoate, 99% | Q22808395 | BRN 1759170 | Metholene 2095 | MFCD00009580 | NCGC00259306-01 | Methyl caprate | AI3-26168 | DTXSID4026842 | NCGC00256929-01 | METHYL CAPRATE [USP-RS]

Storage

Room temperature

Shipped In

Normal

Descripción general

Methyl decanoate is a class of esters consisting of medium-chain fatty acids, capric acid, esterified with methanol. The compound has a fruity smell and is commonly used as a flavoring in foods such as baked goods, candy and beverages.

Specifications

Sinónimos

BS-14441 | Methyl n-caprate | Methyl caprinate | METHYL DECANOATE | Methyl decanoate, 99% | Q22808395 | BRN 1759170 | Metholene 2095 | MFCD00009580 | NCGC00259306-01 | Methyl caprate | AI3-26168 | DTXSID4026842 | NCGC00256929-01 | METHYL CAPRATE [USP-RS]

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

• Pubchem Sid: 528773674
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528773674
• Sonrisas canónicas: CCCCCCCCCC(=O)OC
• IUPAC Name: methyl decanoate
• InChIKey: YRHYCMZPEVDGFQ-UHFFFAOYSA-N
• INCHI: 1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
• Isómeros SMILES: CCCCCCCCCC(=O)OC
• WGK Alemania: 1
• RTECS: HD9830000
• Peso molecular: 186.29
• Beilstein: 1759170
• Reaxy-Rn: 1759170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759170&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.425
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): 90 °C
• Punto de ebullición (°C): 108 °C/10 mmHg
• Punto de fusión (°C): -14--11°C
• Peso molecular: 186.290 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.162 Da
• Monoisotopic Mass: 186.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 121.000
• 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