N-methyl-3-oxobutanamide - ~70% in water,85% , CAS No.20306-75-6

CAS: 20306-75-6 Cat. No.: N356242 Molecular Weight: 115.13 EC Number: 243-723-9

GRADE & PURITY ~70% in water,85%

Synonyms

3-Ethyl-2,3,5,6,7,8-hexahydro-2-thioxo-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one | F0001-0716 | EINECS 243-723-9 | 1-[(4-bromophenyl)sulfonyl]piperazine | DTXSID9040138 | M0657 | N-Methylacetoacetamide | N-Methyl-3-oxobutanamide (around 65% in water) | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Ethyl-2, 3, 5, 6, 7, 8-hexahydro-2-thioxo-(1)benzothieno(2, 3-d)pyrimidin-4(1H)-one | F0001-0716 | EINECS 243-723-9 | 1-[(4-bromophenyl)sulfonyl]piperazine | DTXSID9040138 | M0657 | N-Methylacetoacetamide | N-Methyl-3-oxobutanamide (around 65% in water) | MFC

Specifications & Purity

~70% in water, 85%

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)NC
• IUPAC Name: N-methyl-3-oxobutanamide
• InChIKey: ATWLCPHWYPSRBQ-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)
• Isomeric SMILES: CC(=O)CC(=O)NC
• Molecular Weight: 115.13
• Reaxy-Rn: 1748702
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1748702&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - N-acyl-amine - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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 (slightly).
• Refractive Index: n20D1.43
• Boil Point(°C): 279.4° C
• Melt Point(°C): -3° C
• Molecular Weight: 115.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 115.063 Da
• Monoisotopic Mass: 115.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 109.000
• 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. Hongjun Fang, Yusong Pan, Minyuan Yin, Chengling Pan.  (2019)  Enhanced photocatalytic activity and mechanism of Ti3C2−OH/Bi2WO6:Yb3+, Tm3+ towards degradation of RhB under visible and near infrared light irradiation.  MATERIALS RESEARCH BULLETIN,      [PMID:] [10.1016/j.materresbull.2019.110618]