Ethyl heptanoate - Standard for GC, ≥99.5%(GC) , CAS No.106-30-9

CAS: 106-30-9 Cat. No.: E100047 Molecular Weight: 158.24 Beilstein Registry Number: 1752311 EC Number: 203-382-9

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

Synonyms

Ethyl ester of heptanoic acid | Ethyl heptanoate, >=98%, FCC, FG | Ethyl n-heptanoic acid | ETHYL OENANTHATE [MI] | Ethyl oenanthylate | MFCD00009538 | Ethyl heptanoate, natural, >=98%, FG | Ethyl heptanoate, purum, >=96.0% (GC) | Ethyl heptanoate, Vetec(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl ester of heptanoic acid | Ethyl heptanoate, >=98%, FCC, FG | Ethyl n-heptanoic acid | ETHYL OENANTHATE [MI] | Ethyl oenanthylate | MFCD00009538 | Ethyl heptanoate, natural, >=98%, FG | Ethyl heptanoate, purum, >=96.0% (GC) | Ethyl heptanoate, Vetec(

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCC(=O)OCC
• IUPAC Name: ethyl heptanoate
• InChIKey: TVQGDYNRXLTQAP-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
• Isomeric SMILES: CCCCCCC(=O)OCC
• WGK Germany: 1
• RTECS: MJ2087000
• Molecular Weight: 158.24
• Beilstein: 1752311
• Reaxy-Rn: 1752311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752311&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 esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid 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 esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: fatty acid ethyl ester

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: Soluble in organic solvents such as ethanol and ether, insoluble in water.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.412-1.414
• Flash Point(°F): 165.2 °F
• Flash Point(°C): 66℃
• Boil Point(°C): 189°C
• Melt Point(°C): -66°C
• Molecular Weight: 158.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• 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

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