Methyl hexanoate - analytical standard, ≥99.7%(GC) , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112314 Formula: C₇H₁₄O₂ Molecular Weight: 130.18 Beilstein Registry Number: 1744683 EC Number: 203-425-1

GRADE & PURITY Analytical standard, ≥99.7%(GC)

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

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

analytical standard, ≥99.7%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Purity

≥99.7%(GC)

Names and Identifiers

Pubchem Sid

504751474

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751474

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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.7% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

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 106-70-7, the molecular formula is C7H14O2, and the molecular weight is 130.18 g/mol. InChIKey NUKZAGXMHTUAFE-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.