4'-Acetylbenzo-15-crown 5-Ether - ≥95%(GC) , CAS No.41757-95-3

CAS: 41757-95-3 Cat. No.: A135628 Molecular Weight: 310.35 EC Number: 677-085-1

GRADE & PURITY ≥95%(GC)

Synonyms

Cetylbenzo-15-crown-5 | 1-(2,3,5,6,8,9,11,12-OCTAHYDROBENZO[B][1,4,7,10,13]PENTAOXACYCLOPENTADECIN-15-YL)ETHAN-1-ONE | 1-(2,3,5,6,8,9,11,12-Octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)ethanone | 2,3-(4-Acetylbenzo)-1,4,7,10,13-pentaoxacycl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cetylbenzo-15-crown-5 | 1-(2, 3, 5, 6, 8, 9, 11, 12-OCTAHYDROBENZO[B][1, 4, 7, 10, 13]PENTAOXACYCLOPENTADECIN-15-YL)ETHAN-1-ONE | 1-(2, 3, 5, 6, 8, 9, 11, 12-Octahydrobenzo[b][1, 4, 7, 10, 13]pentaoxacyclopentadecin-15-yl)ethanone | 2, 3-(4-Acetylbenzo)-1, 4, 7, 10, 13-pentaoxacycl

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504762374
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762374
• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
• IUPAC Name: 1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanone
• InChIKey: XNJYHEGDUAQGEE-UHFFFAOYSA-N
• INCHI: 1S/C16H22O6/c1-13(17)14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15/h2-3,12H,4-11H2,1H3
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OCCOCCOCCOCCO2
• RTECS: KM5782540
• Molecular Weight: 310.35
• Reaxy-Rn: 1595254
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1595254&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Acetophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Acetophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetophenones
• Alternative Parents: Aryl alkyl ketones Alkyl aryl ethers Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
• 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(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 95-99°C
• Molecular Weight: 310.340 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 310.142 Da
• Monoisotopic Mass: 310.142 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 322.000
• 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

References

1. Lianjing Mao, Xiao Li, Pengrui Zhang, Wei Sun, Tianyu Zheng, Chunsen Ye, Jinhe Sun.  (2025)  Selective extraction of lithium isotopes using B15C5 derivatives modified with different groups: Experimental and theoretical perspectives.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D5NJ01276G]