Atractylodin - Moligand™, ≥98% , CAS No.55290-63-6

CAS: 55290-63-6 Cat. No.: A420038 Formule: C₁₃H₁₀O Poids moléculaire: 182.21 Numéro CE: 878-371-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

Atractylodin | 2-[(1E,7E)-1,7-Nonadiene-3,5-diyn-1-yl]furan | 2-[(1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl]furan

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Atractylodin (Atractydin) is an active ingredient of the essential oil contained in the roots of Atractylodes lancea and A. chinensis. It is a natural insecticide that inhibits the activity of Tribolium castaneum

Specifications

Synonymes

Atractylodin | 2-[(1E,7E)-1,7-Nonadiene-3,5-diyn-1-yl]furan | 2-[(1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl]furan

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504763601

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763601

Sourires canoniques

CC=CC#CC#CC=CC1=CC=CO1

IUPAC Name

2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan

InChIKey

GRBKWAXRYIITKG-QFMFQGICSA-N

INCHI

1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+

Isomères SMILES

C/C=C/C#CC#C/C=C/C1=CC=CO1

Poids moléculaire

182.21

Reaxy-Rn

60937600

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60937600&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• External Descriptors: furans

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

Propriétés chimiques et physiques

• Solubilité: ≥ 18.2mg/mL in DMSO
• Sensibilité: heat sensitive；Light Sensitive
• Point de fusion (°C): 54 °C
• Poids moléculaire: 182.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 182.073 Da
• Monoisotopic Mass: 182.073 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1