2-(Hydroxymethyl)-18-crown 6-Ether - ≥93% , CAS No.70069-04-4

CAS: 70069-04-4 Cat. No.: H157006 Molecular Weight: 294.34 Beilstein Registry Number: 4313300 EC Number: 274-299-3

GRADE & PURITY ≥93%

Synonyms

DTXSID50990306 | 2-Hydroxymethyl-18-crown-6 | 2-Hydroxymethyl-18-crown-6, 95% | HFRGASADQCZXHH-UHFFFAOYSA-N | 18-Crown-6-methanol, 1,4,7,10,13,16-Hexaoxacyclooctadecane-2-methanol | 2-(Hydroxymethyl)-18-crown 6-Ether | EINECS 274-299-3 | (Hydroxymethyl)-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID50990306 | 2-Hydroxymethyl-18-crown-6 | 2-Hydroxymethyl-18-crown-6, 95% | HFRGASADQCZXHH-UHFFFAOYSA-N | 18-Crown-6-methanol, 1, 4, 7, 10, 13, 16-Hexaoxacyclooctadecane-2-methanol | 2-(Hydroxymethyl)-18-crown 6-Ether | EINECS 274-299-3 | (Hydroxymethyl)-1

Specifications & Purity

≥93%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥93%

Names and Identifiers

• Canonical Smiles: C1COCCOCCOC(COCCOCCO1)CO
• IUPAC Name: 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanol
• InChIKey: HFRGASADQCZXHH-UHFFFAOYSA-N
• INCHI: 1S/C13H26O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13-14H,1-12H2
• Isomeric SMILES: C1COCCOCCOC(COCCOCCO1)CO
• WGK Germany: 3
• Molecular Weight: 294.34
• Beilstein: 4313300
• Reaxy-Rn: 4313301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4313301&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: Dialkyl ethers
• Alternative Parents: Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxacycle - Organoheterocyclic compound - Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water (1000 g/L) (25°C).
• Refractive Index: 1.48
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 208°C(lit.)
• Molecular Weight: 294.340 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 294.168 Da
• Monoisotopic Mass: 294.168 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1