Benzo-18-crown 6-Ether - ≥96% , CAS No.14098-24-9

CAS: 14098-24-9 Cat. No.: B152139 Molecular Weight: 312.36 Beilstein Registry Number: 1626120 EC Number: 604-215-6

GRADE & PURITY ≥96%

Synonyms

Benzo-18-crown-6, 98% | SY011463 | Benzo-18-crown-6 | 2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine | B1539 | J-007438 | 2,3,5,6,8,9,11,12,14,15-Decahydrobenzo[b][1,4,7,10,13,16]hexaoxacyclooctadecine | benzo-18-crown-6 ethe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzo-18-crown-6, 98% | SY011463 | Benzo-18-crown-6 | 2, 3, 5, 6, 8, 9, 11, 12, 14, 15-Decahydro-1, 4, 7, 10, 13, 16-benzohexaoxacyclooctadecine | B1539 | J-007438 | 2, 3, 5, 6, 8, 9, 11, 12, 14, 15-Decahydrobenzo[b][1, 4, 7, 10, 13, 16]hexaoxacyclooctadecine | benzo-18-crown-6 ethe

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504759372
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759372
• Canonical Smiles: C1COCCOCCOC2=CC=CC=C2OCCOCCO1
• IUPAC Name: 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
• InChIKey: DSFHXKRFDFROER-UHFFFAOYSA-N
• INCHI: 1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2
• Isomeric SMILES: C1COCCOCCOC2=CC=CC=C2OCCOCCO1
• WGK Germany: 3
• Molecular Weight: 312.36
• Beilstein: 1626120
• Reaxy-Rn: 1626123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1626123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 43°C-50°C
• Molecular Weight: 312.360 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 312.157 Da
• Monoisotopic Mass: 312.157 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1