13-HpOTrE(r) , CAS No.121107-97-9

CAS: 121107-97-9 Cat. No.: H936613 Fórmula: C₁₈H₃₀O₄ Peso molecular: 310.400

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Sonrisas canónicas

CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=O)O)OO

IUPAC Name

(6Z,9Z,11E,13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid

InChIKey

LYFGXCQTRBQQMX-KYLWABQHSA-N

INCHI

1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h4,6-7,9,12,15,17,21H,2-3,5,8,10-11,13-14,16H2,1H3,(H,19,20)/b6-4-,9-7-,15-12+/t17-/m0/s1

Peso molecular

310.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• Alternative Parents: Long-chain fatty acids Hydroperoxy fatty acids Unsaturated fatty acids Allylic hydroperoxides Peroxols Monocarboxylic acids and derivatives Carboxylic acids Alkyl hydroperoxides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Octadecanoid - Long-chain fatty acid - Hydroperoxy fatty acid - Fatty acid - Unsaturated fatty acid - Allylic hydroperoxide - Hydroperoxide - Carboxylic acid derivative - Alkyl hydroperoxide - Carboxylic acid - Peroxol - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 310.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 310.214 Da
• Monoisotopic Mass: 310.214 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 121107-97-9, the molecular formula is C18H30O4, and the molecular weight is 310.400 g/mol. InChIKey LYFGXCQTRBQQMX-KYLWABQHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.