Ethylene brassylate - ≥98% , CAS No.105-95-3

CAS: 105-95-3 Cat. No.: T101423 Molecular Weight: 270.36 EC Number: 203-347-8

GRADE & PURITY ≥98%

Synonyms

Oprea1_440108 | ETHYLENE BRASSYLATE [FHFI] | 1,1'-Undecanedicarboxylic acid, ester with ethylene glycol | AI3-24589 | SCHEMBL291354 | CHEBI:168721 | NCGC00254874-01 | ETHYLENE BRASSYLATE [INCI] | Ethyl brassylate | Cyclo-1,13-ethylenedioxytridecan-1,13-di

Storage

Room temperature

Shipped In

Normal

Overview

Vinyl brassate is a macrocyclic compound used primarily as a fragrance ingredient for its musk-like odor.

Specifications

Synonyms

Oprea1_440108 | ETHYLENE BRASSYLATE [FHFI] | 1, 1'-Undecanedicarboxylic acid, ester with ethylene glycol | AI3-24589 | SCHEMBL291354 | CHEBI:168721 | NCGC00254874-01 | ETHYLENE BRASSYLATE [INCI] | Ethyl brassylate | Cyclo-1, 13-ethylenedioxytridecan-1, 13-di

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183423
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183423
• Canonical Smiles: C1CCCCCC(=O)OCCOC(=O)CCCCC1
• IUPAC Name: 1,4-dioxacycloheptadecane-5,17-dione
• InChIKey: XRHCAGNSDHCHFJ-UHFFFAOYSA-N
• INCHI: 1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
• Isomeric SMILES: C1CCCCCC(=O)OCCOC(=O)CCCCC1
• WGK Germany: 2
• RTECS: YQ1927500
• Molecular Weight: 270.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Dicarboxylic acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Macrolide - Dicarboxylic acid or derivatives - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• 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)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.47
• Flash Point(°C): 200℃
• Boil Point(°C): 138-142 °C/1 mmHg (lit.)
• Molecular Weight: 270.360 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 270.183 Da
• Monoisotopic Mass: 270.183 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 19
• 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

References

1. Chen Jiucun, Li Junzhi, Liu Jianhua, Weng Bo, Xu Liqun.  (2016)  Synthesis and self-assembly of four-armed star copolymer based on poly(ethylene brassylate) hydrophobic block as potential drug carries.  JOURNAL OF NANOPARTICLE RESEARCH,  18  (5): (1-9).  [PMID:] [10.1007/s11051-016-3446-6]