Butyraldehyde 2，4-Dinitrophenylhydrazone - ≥96%(HPLC) , CAS No.1527-98-6

CAS: 1527-98-6 Cat. No.: B132484 Molecular Weight: 252.23 EC Number: 625-638-2

GRADE & PURITY ≥96%(HPLC)

Synonyms

SCHEMBL22261599 | IKGRHEWIFBFXPP-UHFFFAOYSA-N | N-(butylideneamino)-2,4-dinitroaniline | (1E)-Butanal (2,4-dinitrophenyl)hydrazone # | Butanal, (2,4-dinitrophenyl)hydrazone | B1594 | Butyraldehyde 2,4-Dinitrophenylhydrazone | butyraldehyde 2,4-dinitro-phe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL22261599 | IKGRHEWIFBFXPP-UHFFFAOYSA-N | N-(butylideneamino)-2, 4-dinitroaniline | (1E)-Butanal (2, 4-dinitrophenyl)hydrazone # | Butanal, (2, 4-dinitrophenyl)hydrazone | B1594 | Butyraldehyde 2, 4-Dinitrophenylhydrazone | butyraldehyde 2, 4-dinitro-phe

Specifications & Purity

≥96%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: N-(butylideneamino)-2,4-dinitroaniline
• InChIKey: IKGRHEWIFBFXPP-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O4/c1-2-3-6-11-12-9-5-4-8(13(15)16)7-10(9)14(17)18/h4-7,12H,2-3H2,1H3
• Isomeric SMILES: CCCC=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 252.23
• Reaxy-Rn: 754170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=754170&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylhydrazines Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrazones Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenylhydrazine - C-nitro compound - Organic nitro compound - Hydrazone - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: Moisture Sensitive
• Melt Point(°C): 122 °C
• Molecular Weight: 252.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 252.086 Da
• Monoisotopic Mass: 252.086 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Mantong Zhao, Zhongyuan Liu, Mengyin Zha, Ying Sun, Haohao Shi, Xueying Zhang, Chuan Li, Guanghua Xia.  (2025)  Investigation of the dose and structure effects of lipid oxidation products aldehydes on the generation of heterocyclic amines: A case study of 2-amino-1-methyl-6-phenylimidazo [4,5-b] pyridine (PhIP).  Food Chemistry-X,      [PMID:39974535] [10.1016/j.fochx.2025.102244]