trans-2-[3-(4-tert-Butylphenyl)-2-methyl-2-propenylidene]malononitrile - ≥98% , CAS No.300364-84-5

CAS: 300364-84-5 Cat. No.: T162497 Molecular Weight: 250.35 EC Number: 627-251-4 PubChem CID: 6382826

GRADE & PURITY ≥98%

Synonyms

2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile|trans-2-[3-(4-t-butylphenyl)-2-methyl-2-propenylidene]malononitrile

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile | trans-2-[3-(4-t-butylphenyl)-2-methyl-2-propenylidene]malononitrile

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764101
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764101
• Canonical Smiles: CC(=CC1=CC=C(C=C1)C(C)(C)C)C=C(C#N)C#N
• IUPAC Name: 2-[(E)-3-(4-tert-butylphenyl)-2-methylprop-2-enylidene]propanedinitrile
• InChIKey: OIASAVWSBWJWBR-UKTHLTGXSA-N
• INCHI: 1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+
• Isomeric SMILES: C/C(=C\C1=CC=C(C=C1)C(C)(C)C)/C=C(C#N)C#N
• WGK Germany: 3
• PubChem CID: 6382826
• Molecular Weight: 250.35
• Reaxy-Rn: 8913051

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: dinitrile

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
• Melt Point(°C): 125℃
• Molecular Weight: 250.340 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 250.147 Da
• Monoisotopic Mass: 250.147 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 444.000
• 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

References

1. Xiao-Pan Liu, Wen-Qian Sun, Tong-Xin Liu, Bing-Bing Liu, Chang-Po Chen.  (2021)  Fullerenol as a water-soluble MALDI-MS matrix for rapid analysis of small molecules and efficient quantification of saccharin sodium in foods.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:34130205] [10.1016/j.jchromb.2021.122819]

2. Zhengge Chen, Yi Hong, Futao Lin, Xiongfei Zha, Fengcheng Lin, Yang Li, Bin Hu, Qi Huang, Lei Li, Zhengxu Huang, Li Ding, Zhen Zhou.  (2025)  An Ultra-High-Resolution Mass Spectrometer with an Intermediate-Pressure Matrix-Assisted Laser Desorption/Ionization Source.  ANALYTICAL CHEMISTRY,      [PMID:40082255] [10.1021/acs.analchem.5c00006]