Jasmonic Acid (mixture of isomers) - ≥85%(GC) , CAS No.221682-41-3

CAS: 221682-41-3 Cat. No.: J303087 Peso molecular: 210.27

GRADE & PURITY ≥85%(GC)

Synonyms

3-(Carboxymethyl)-2-(2-pentenyl)cyclopentanone (mixture of isomers) | 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid (mixture of isomers)

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

3-(Carboxymethyl)-2-(2-pentenyl)cyclopentanone (mixture of isomers) | 3-Oxo-2-(2-pentenyl)cyclopentaneacetic Acid (mixture of isomers)

Especificaciones y pureza

≥85%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥85%(GC)

Nombres e identificadores

• Pubchem Sid: 504767050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767050
• Sonrisas canónicas: CCC=CCC1C(CCC1=O)CC(=O)O
• IUPAC Name: 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
• InChIKey: ZNJFBWYDHIGLCU-ARJAWSKDSA-N
• INCHI: 1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-
• Isómeros SMILES: CC/C=C\CC1C(CCC1=O)CC(=O)O
• Peso molecular: 210.27
• Reaxy-Rn: 18333081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18333081&ln=

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: Jasmonic acids
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Jasmonic acid - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.49
• Peso molecular: 210.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 210.126 Da
• Monoisotopic Mass: 210.126 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1