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

CAS: 55290-63-6 Cat. No.: A420038 Formula: C₁₃H₁₀O Molecular Weight: 182.21 EC Number: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

Pubchem Sid

504763601

Pubchem Sid Url

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

Canonical Smiles

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+

Isomeric SMILES

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

Molecular Weight

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
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Solubility: ≥ 18.2mg/mL in DMSO
• Sensitivity: heat sensitive；Light Sensitive
• Melt Point(°C): 54 °C
• Molecular Weight: 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