3-Diethylamino-1-propyne - ≥98% , CAS No.4079-68-9

CAS: 4079-68-9 Cat. No.: D121967 Molecular Weight: 111.18 Beilstein Registry Number: 1098468 EC Number: 223-804-5

GRADE & PURITY ≥98%

Synonyms

BRN 1098468 | 1-N,N-Diethylamino-2-propyne | N,N-diethyl propargylamine | 2-Propynylamine,N-diethyl- | 3-Diethylamino-1-propyne | WLN: 2N2&2UU1 | 4-04-00-01136 (Beilstein Handbook Reference) | Diethylpropargylamine | SCHEMBL169244 | 3-(Diethylamino)propyn

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

BRN 1098468 | 1-N, N-Diethylamino-2-propyne | N, N-diethyl propargylamine | 2-Propynylamine, N-diethyl- | 3-Diethylamino-1-propyne | WLN: 2N2&2UU1 | 4-04-00-01136 (Beilstein Handbook Reference) | Diethylpropargylamine | SCHEMBL169244 | 3-(Diethylamino)propyn

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

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: 504752953
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752953
• Canonical Smiles: CCN(CC)CC#C
• IUPAC Name: N,N-diethylprop-2-yn-1-amine
• InChIKey: JZJXKEWVUBVOEH-UHFFFAOYSA-N
• INCHI: 1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3
• Isomeric SMILES: CCN(CC)CC#C
• WGK Germany: 3
• RTECS: UK5775000
• Molecular Weight: 111.18
• Beilstein: 1098468
• Reaxy-Rn: 1098468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Trialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Trialkylamines
• Alternative Parents: Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Acetylide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
• 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 Light Sensitive
• Refractive Index: 1.4305
• Flash Point(°F): 20℃
• Flash Point(°C): 20℃
• Boil Point(°C): 119-120°C
• Molecular Weight: 111.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 111.105 Da
• Monoisotopic Mass: 111.105 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 83.800
• 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. Dongqin Lei, Quan Wang, Yue Kong, Yuanwei Chen, Xianglin Luo.  (2020)  Triclosan-loaded pH-responsive copolymer to target bacteria and to have long bacteriostatic efficacy.  EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,      [PMID:32240797] [10.1016/j.ejps.2020.105320]