Methyl hexanoate - ≥99% , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112313 Formula: C₇H₁₄O₂ Molecular Weight: 130.18 Beilstein Registry Number: 1744683 EC Number: 203-425-1

GRADE & PURITY ≥99%

Synonyms

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Hydrodeoxygenation of methyl hexanoate on commercial NiMo/γ-Al2O3 and CoMo/γ-Al2O3 hydro treatment catalysts in either oxide or sulphided form has been investigated. The oxidation of methyl hexanoate in a jet-stirred reactor has been studied.

Specifications

Synonyms

Methyl hexanoate, natural, >=99%, FG | NSC 5023 | SCHEMBL124681 | Methyl hexanoate, >=99%, FG | STL453686 | Hexanoic Acid Methyl Ester | METHYL CAPROATE [INCI] | Methyl hexanoate, certified reference material, TraceCERT(R) | Methyl hexoate | AKOS000121260

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180580
• Canonical Smiles: CCCCCC(=O)OC
• IUPAC Name: methyl hexanoate
• InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
• Isomeric SMILES: CCCCCC(=O)OC
• WGK Germany: 1
• RTECS: MO8401400
• UN Number: 3272
• Packing Group: III
• Molecular Weight: 130.18
• Beilstein: 1744683
• Reaxy-Rn: 1744683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744683&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

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in ethanol and ether.
• Refractive Index: 1.4054
• Flash Point(°F): 109.4 °F
• Flash Point(°C): 42℃
• Boil Point(°C): 151.2°C
• Melt Point(°C): -71 °C
• Molecular Weight: 130.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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