Ethyl trans-2-Octenoate - ≥96% , CAS No.7367-82-0

CAS: 7367-82-0 Cat. No.: E156256 Molecular Weight: 170.25 EC Number: 230-913-1

GRADE & PURITY ≥96%

Synonyms

(2E)-ethyl 2-octenoate | Octenoic acid, ethyl ester | 2-Octenoic acid,ethylester | Ethyl 2-octenoate | (E)-ethyl oct-2-enoate | D75938 | DTXSID701020036 | Ethyl (2E)-2-octenoate # | 2-Octenoic acid, ethyl ester | 2-Octenoic acid, ethyl ester, (E)- | Monom

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(2E)-ethyl 2-octenoate | Octenoic acid, ethyl ester | 2-Octenoic acid, ethylester | Ethyl 2-octenoate | (E)-ethyl oct-2-enoate | D75938 | DTXSID701020036 | Ethyl (2E)-2-octenoate # | 2-Octenoic acid, ethyl ester | 2-Octenoic acid, ethyl ester, (E)- | Monom

Specifications & Purity

≥96%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCCCC=CC(=O)OCC
• IUPAC Name: ethyl (E)-oct-2-enoate
• InChIKey: AISZSTYLOVXFII-CMDGGOBGSA-N
• INCHI: 1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
• Isomeric SMILES: CCCCC/C=C/C(=O)OCC
• Molecular Weight: 170.25
• Reaxy-Rn: 1754134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754134&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: Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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: Not available

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

• Sensitivity: Light Sensitive,Air Sensitive
• Refractive Index: 1.44
• Flash Point(°C): 89°C(lit.)
• Boil Point(°C): 69°C/15mmHg(lit.)
• Molecular Weight: 170.250 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 139.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1