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

CAS: 55290-63-6 Cat. No.: A420038 분자식: C₁₃H₁₀O 분자량: 182.21 EC 번호: 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

개요

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

동의어

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

사양 및 순도

Moligand™, ≥98%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

504763601

Pubchem Sid Url

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

정식 스마일

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+

이성체 SMILES

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

분자량

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
    • 분류 Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: ≥ 18.2mg/mL in DMSO
• 감도: heat sensitive；Light Sensitive
• 녹는점(°C): 54 °C
• 분자량: 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