Methyl decanoate - ≥98% , CAS No.110-42-9

CAS: 110-42-9 Cat. No.: M107050 Molecular Weight: 186.29 Beilstein Registry Number: 1759170 EC Number: 203-766-6

GRADE & PURITY ≥98%

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

Specifications

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]

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751555
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCCCCCC(=O)OC
• WGK Germany: 1
• RTECS: HD9830000
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Very soluble in Ether,Alcohol
• Refractive Index: 1.425
• Flash Point(°F): 230 °F
• Flash Point(°C): 90 °C
• Boil Point(°C): 108 °C/10 mmHg
• Melt Point(°C): -14--11°C
• Molecular Weight: 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

References

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