3-Dimethylaminoacrolein - ≥98%(GC) , CAS No.927-63-9

CAS: 927-63-9 Cat. No.: D139445 Molecular Weight: 99.13 Beilstein Registry Number: 969389 EC Number: 213-157-7

GRADE & PURITY ≥98%(GC)

Synonyms

(E)-3-(Dimethylamino)acrolein | (2E)-3-(Dimethylamino)-2-propenal | Acrolein, 3-(dimethylamino)- | 5MVV69JD7Z | AKOS025310944 | F17473 | AKOS009127741 | 2-propenal, 3-(dimethylamino)-, (2E)- | PS-15574 | 3-Dimethylamino Acrolein | (2E)-3-(dimethylamino)ac

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application：

3-Dimethylaminoacrolein was used in synthesis of:

benzochlorins, benzoisobacteriochlorins and benzobacteriochlorins

styryl-substituted Z/E-chlorin derivatives with chlorophyll-a skeleton

Y shaped cyanines having dimethylamino end groups

Specifications

Synonyms

(E)-3-(Dimethylamino)acrolein | (2E)-3-(Dimethylamino)-2-propenal | Acrolein, 3-(dimethylamino)- | 5MVV69JD7Z | AKOS025310944 | F17473 | AKOS009127741 | 2-propenal, 3-(dimethylamino)-, (2E)- | PS-15574 | 3-Dimethylamino Acrolein | (2E)-3-(dimethylamino)ac

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504759659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759659
• Canonical Smiles: CN(C)C=CC=O
• IUPAC Name: (E)-3-(dimethylamino)prop-2-enal
• InChIKey: RRLMPLDPCKRASL-ONEGZZNKSA-N
• INCHI: 1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
• Isomeric SMILES: CN(C)/C=C/C=O
• WGK Germany: 3
• Molecular Weight: 99.13
• Beilstein: 969389
• Reaxy-Rn: 969389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969389&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Vinylogous amides Trialkylamines Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous amide - Enal - Tertiary aliphatic amine - Tertiary amine - Allylamine - Enamine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• 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: 1.584
• Boil Point(°C): 91 °C/1 mmHg；
• Molecular Weight: 99.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 99.0684 Da
• Monoisotopic Mass: 99.0684 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 76.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1