Methyl hexanoate - Standard for GC, ≥99.5%(GC) , CAS No.106-70-7

CAS: 106-70-7 Cat. No.: M112312 Formule: C₇H₁₄O₂ Poids moléculaire: 130.18 Beilstein Registry Number: 1744683 Numéro CE: 203-425-1

GRADE & PURITY Standard for GC, ≥99.5%(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

Synonymes

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

Spécifications et pureté

Standard for GC, ≥99.5%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Standard for GC

Pureté

≥99.5%(GC)

Noms et identifiants

Pubchem Sid

528771608

Sourires canoniques

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

Isomères SMILES

CCCCCC(=O)OC

WGK Allemagne

1

RTECS

MO8401400

Numéro ONU

3272

Groupe d'emballage

III

Poids moléculaire

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
    • 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: 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water, soluble in ethanol and ether.
• Indice de réfraction: 1.4054
• Point d'éclair (°F): 109.4 °F
• Point d'éclair (°C): 42℃
• Point d'ébullition (°C): 151.2°C
• Point de fusion (°C): -71 °C
• Poids moléculaire: 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