Phenylpropargyl aldehyde diethyl acetal - ≥98% , CAS No.6142-95-6

CAS: 6142-95-6 Cat. No.: P351144 Molecular Weight: 204.26 PubChem CID: 64818

GRADE & PURITY ≥98%

Synonyms

(3,3-diethoxyprop-1-ynyl)benzene | PHENYLPROPIOLALDEHYDE DIETHYL ACETAL | Propiolaldehyde, diethyl acetal | A833221 | J-800218 | AS-76444 | DTXSID80210362 | 1-(3,3-DIETHOXY-1-PROPYNYL)BENZENE | J-640217 | (3,3-Diethoxy-1-propynyl)benzene | (3,3-diethoxypr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(3, 3-diethoxyprop-1-ynyl)benzene | PHENYLPROPIOLALDEHYDE DIETHYL ACETAL | Propiolaldehyde, diethyl acetal | A833221 | J-800218 | AS-76444 | DTXSID80210362 | 1-(3, 3-DIETHOXY-1-PROPYNYL)BENZENE | J-640217 | (3, 3-Diethoxy-1-propynyl)benzene | (3, 3-diethoxypr

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504753926
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753926
• Canonical Smiles: CCOC(C#CC1=CC=CC=C1)OCC
• IUPAC Name: 3,3-diethoxyprop-1-ynylbenzene
• InChIKey: DTEGZYXCDQFSBZ-UHFFFAOYSA-N
• INCHI: 1S/C13H16O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(C#CC1=CC=CC=C1)OCC
• WGK Germany: 3
• PubChem CID: 64818
• Molecular Weight: 204.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Molecular Weight: 204.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 211.000
• 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