trans-2-Hexenyl Hexanoate - ≥97%(GC) , CAS No.53398-86-0

CAS: 53398-86-0 Cat. No.: T161451 Formula: C₁₂H₂₂O₂ Peso molecolare: 198.31 Numero EC: 258-519-5 PubChem CID: 5352973

GRADE & PURITY ≥97%(GC)

Synonyms

CF5RIO6PQE | (E)-2-Hexenyl hexanoate | SCHEMBL830241 | UNII-CF5RIO6PQE | 2-Hexenyl hexanoate, AldrichCPR | LMFA07010587 | Hexanoic acid, (2E)-2-hexenyl ester | [(E)-hex-2-enyl] hexanoate | CHEBI:171834 | TRANS-2-HEXENYLHEXANOATE | UQPLEMTXCSYMEK-VQHVLOKHS

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

CF5RIO6PQE | (E)-2-Hexenyl hexanoate | SCHEMBL830241 | UNII-CF5RIO6PQE | 2-Hexenyl hexanoate, AldrichCPR | LMFA07010587 | Hexanoic acid, (2E)-2-hexenyl ester | [(E)-hex-2-enyl] hexanoate | CHEBI:171834 | TRANS-2-HEXENYLHEXANOATE | UQPLEMTXCSYMEK-VQHVLOKHS

Specifiche e purezza

≥97%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(GC)

Nomi e identificatori

Pubchem Sid

488195387

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195387

Sorrisi canonici

CCCCCC(=O)OCC=CCCC

IUPAC Name

[(E)-hex-2-enyl] hexanoate

InChIKey

UQPLEMTXCSYMEK-VQHVLOKHSA-N

INCHI

1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

Isomeri SMILES

CCCCCC(=O)OC/C=C/CCC

PubChem CID

5352973

Peso molecolare

198.31

Reaxy-Rn

1908324

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 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
• Descrizione: 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: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.44
• Punto di infiammabilità (°F): 104°C(lit.)
• Punto di infiammabilità (°C): 104°C(lit.)
• Punto di ebollizione (°C): 79°C/3mmHg(lit.)
• Peso molecolare: 198.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 198.162 Da
• Monoisotopic Mass: 198.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 162.000
• 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