1,4-Bis(2-hydroxyethoxy)-2-butyne - 50% , CAS No.1606-85-5

CAS: 1606-85-5 Cat. No.: B121962 Molecular Weight: 174.2 EC Number: 216-526-0

GRADE & PURITY 50%

Synonyms

1,4-Bis[2-hydroxyethoxy]-2-butyne | 2-Butyne-1,4-diol Bis(2-hydroxyethyl) Ether | 2-Butyne-1,4-diol bis(2-hydroxyethyl)ether | CAS-1606-85-5 | NSC 73709 | MFCD00002883 | 1,4-Bis(2-hydroxyethoxy)-2-butyne | 2,2'-(2-Butyne-1, 4-diyldioxy)diethanol | 2-Butyn

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Bis[2-hydroxyethoxy]-2-butyne | 2-Butyne-1, 4-diol Bis(2-hydroxyethyl) Ether | 2-Butyne-1, 4-diol bis(2-hydroxyethyl)ether | CAS-1606-85-5 | NSC 73709 | MFCD00002883 | 1, 4-Bis(2-hydroxyethoxy)-2-butyne | 2, 2'-(2-Butyne-1, 4-diyldioxy)diethanol | 2-Butyn

Specifications & Purity

50%

Storage

Argon charged, Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C(COCC#CCOCCO)O
• IUPAC Name: 2-[4-(2-hydroxyethoxy)but-2-ynoxy]ethanol
• InChIKey: IXAWTPMDMPUGLV-UHFFFAOYSA-N
• INCHI: 1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2
• Isomeric SMILES: C(COCC#CCOCCO)O
• WGK Germany: 3
• Molecular Weight: 174.2
• Reaxy-Rn: 1634876
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1634876&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: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.485
• Molecular Weight: 174.190 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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. Jieqiong Qin, Zhiping Du, Xiaoyuan Ma, Yanyan Zhu, Guoyong Wang.  (2015)  Effect of siloxane backbone length on butynediol-ethoxylate based polysiloxanes.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2015.11.058]