Petroselinic acid - analytical standard , CAS No.593-39-5

CAS: 593-39-5 Cat. No.: P102816 Peso molecular: 282.46 Número EC: 209-789-8

GRADE & PURITY Analytical standard

Synonyms

5-heptadecylene-1-carboxylic acid | cis-petroselinic acid | 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE | (6Z)-octadec-6-enoic acid | 18:1(N-12) | cis- -6-Octadecenoic acid | cis-Delta(6)-octadecenoic acid | delta-5-octadecylenic acid | (6Z)-petroselinic acid |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Petroselinic acid is a monounsaturated omega-12 fatty acid found naturally in plant and animal oils and fats.
A monounsaturated omega-12 fatty acid

Specifications

Sinónimos

5-heptadecylene-1-carboxylic acid | cis-petroselinic acid | 0DA8F903-431D-46A3-A3AC-0E0BE12DC1EE | (6Z)-octadec-6-enoic acid | 18:1(N-12) | cis- -6-Octadecenoic acid | cis-Delta(6)-octadecenoic acid | delta-5-octadecylenic acid | (6Z)-petroselinic acid |

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCC=CCCCCC(=O)O
• IUPAC Name: (Z)-octadec-6-enoic acid
• InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
• INCHI: 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
• Isómeros SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)O
• Peso molecular: 282.46
• Reaxy-Rn: 1786506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1786506&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Unsaturated fatty acids

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Heat & Air sensitive
• Punto de congelación (°C): 28 °C
• Punto de fusión (°C): 28 °C
• Peso molecular: 282.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 282.256 Da
• Monoisotopic Mass: 282.256 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 234.000
• 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

Referencias

1. Lingzhong Wan, Guanda Gong, Hao Liang, Guangming Huang.  (2019)  In situ analysis of unsaturated fatty acids in human serum by negative-ion paper spray mass spectrometry.  ANALYTICA CHIMICA ACTA,      [PMID:31196417] [10.1016/j.aca.2019.05.055]