cis-3-Hexenyl hexanoate - 10mM in DMSO , CAS No.31501-11-8

CAS: 31501-11-8 Cat. No.: C423267 Fórmula: C₁₂H₂₂O₂ Peso molecular: 198.3 Número EC: 250-661-6

GRADE & PURITY 10mM in DMSO

Synonyms

cis-Hexanoic acid, 3-hexenyl ester | FEMA No. 3403 | Cis-beta -hexenyl caproate | DTXCID5027560 | n-Caproic acid cis-3-hexen-1-yl ester | (Z)-3-hexenyl hexanoate | 3-Hexenyl hexanoate, (Z)- | 3Z-Hexenyl Caproate (Hexanoate) | WE(6:1(3Z)/6:0) | UNII-UYX8RF

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

cis-Hexanoic acid, 3-hexenyl ester | FEMA No. 3403 | Cis-beta -hexenyl caproate | DTXCID5027560 | n-Caproic acid cis-3-hexen-1-yl ester | (Z)-3-hexenyl hexanoate | 3-Hexenyl hexanoate, (Z)- | 3Z-Hexenyl Caproate (Hexanoate) | WE(6:1(3Z)/6:0) | UNII-UYX8RF

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528771606

Sonrisas canónicas

CCCCCC(=O)OCCC=CCC

IUPAC Name

[(Z)-hex-3-enyl] hexanoate

InChIKey

RGACQXBDYBCJCY-ALCCZGGFSA-N

INCHI

1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

Isómeros SMILES

CCCCCC(=O)OCC/C=C\CC

WGK Alemania

2

RTECS

MO8380000

Peso molecular

198.3

Reaxy-Rn

27912345

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27912345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.473
• Punto de inflamación (°F): 104 °C
• Punto de inflamación (°C): 104°C
• Punto de ebullición (°C): 115°C
• Peso molecular: 198.300 g/mol
• XLogP3: 3.800
• 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